chempirical

Angiotensin ii

C50H71N13O12CAS 4474-91-31046.20 g/mol

Open in Covalent MOL file
ONHNNHONONHOHOHNOHONHONHONNH2NH2HNOOOHNH2
AmideCarboxylic acidGuanidinePhenolPrimary amine

Properties

Molecular formula
C50H71N13O12
Molar mass
1046.20 g/mol
Exact mass
1045.5345 Da
logP
-1.31Crippen estimate
Polar surface area
408.8 Ų
H-bond donors / acceptors
13 / 13
Rotatable bonds
29
Stereocentres
S, S, S, S, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
4474-91-3
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N
InChIKey
CZGUSIXMZVURDU-JZXHSEFVSA-N
InChI
InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Angiotensin ii, human

Work with Angiotensin ii

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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