chempirical

Indolicidin

C100H132N26O13CAS 140896-21-51906.33 g/mol

Open in Covalent MOL file
OHNONOHNNHOHNNH2OHNHNONOHNHNONHHNONONHHNONHNHHNH2NONHHNNHNH2OH2NNH2
AmideGuanidinePrimary amine

Properties

Molecular formula
C100H132N26O13
Molar mass
1906.33 g/mol
Exact mass
1905.0467 Da
logP
3.50Crippen estimate
Polar surface area
620.7 Ų
H-bond donors / acceptors
23 / 17
Rotatable bonds
48
Stereocentres
S, S, S, S, S, S, S, S, R, S, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
140896-21-5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N6CCC[C@H]6C(=O)N[C@H](CC7=CNC8=CC=CC=C87)C(=O)N[C@@H](CC9=CNC1=CC=CC=C19)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)N
InChIKey
USSYUMHVHQSYNA-PYODXXEMSA-N
InChI
InChI=1S/C100H132N26O13/c1-5-57(4)85(102)95(136)123-79(45-56(2)3)96(137)124-42-20-36-82(124)92(133)118-76(46-58-51-110-68-28-11-6-23-63(58)68)89(130)116-74(33-16-17-39-101)88(129)121-80(49-61-54-113-71-31-14-9-26-66(61)71)97(138)125-43-21-38-84(125)94(135)120-78(48-60-53-112-70-30-13-8-25-65(60)70)91(132)122-81(50-62-55-114-72-32-15-10-27-67(62)72)98(139)126-44-22-37-83(126)93(134)119-77(47-59-52-111-69-29-12-7-24-64(59)69)90(131)117-75(35-19-41-109-100(106)107)87(128)115-73(86(103)127)34-18-40-108-99(104)105/h6-15,23-32,51-57,73-85,110-114H,5,16-22,33-50,101-102H2,1-4H3,(H2,103,127)(H,115,128)(H,116,130)(H,117,131)(H,118,133)(H,119,134)(H,120,135)(H,121,129)(H,122,132)(H,123,136)(H4,104,105,108)(H4,106,107,109)/t57-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Indolicidin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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