Acetyl tetrapeptide-11

C₂₇H₃₈N₄O₇CAS 928006-88-6530.62 g/mol

Properties

Molecular formula: C₂₇H₃₈N₄O₇
Molar mass: 530.62 g/mol
Exact mass: 530.2740 Da
logP: 1.04Crippen estimate
Polar surface area: 156.4 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 10
Stereocentres: S, S, S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 104 ECHA notifiers. Aggregated from 104 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number

928006-88-6

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)C

InChIKey

KQEQPUBSXXOUGC-MLCQCVOFSA-N

InChI

InChI=1S/C27H38N4O7/c1-16(2)14-21(27(37)38)29-24(34)20(15-18-8-10-19(33)11-9-18)28-25(35)22-6-4-13-31(22)26(36)23-7-5-12-30(23)17(3)32/h8-11,16,20-23,33H,4-7,12-15H2,1-3H3,(H,28,35)(H,29,34)(H,37,38)/t20-,21-,22-,23-/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.10 (d, J = 7.7 Hz, 2H), 6.74 (d, J = 7.7 Hz, 2H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.30 (br s, 1H), 5.08 (td, J = 7.0, 5.0 Hz, 1H), 4.87 (td, J = 7.0, 5.0 Hz, 1H), 4.26 (t, J = 7.0 Hz, 1H), 4.26 (t, J = 7.0 Hz, 1H), 3.41 (t, J = 7.0 Hz, 2H), 3.41 (t, J = 7.0 Hz, 2H), 3.16 (d, J = 7.0 Hz, 2H), 2.16 (q, J = 7.0 Hz, 2H), 2.16 (q, J = 7.0 Hz, 2H), 2.02 (s, 3H), 1.91 (quint, J = 7.0 Hz, 2H), 1.91 (quint, J = 7.0 Hz, 2H), 1.85 (t, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 0.86 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 178.0, 172.1, 172.1, 171.6, 170.6, 152.5, 136.7, 129.2, 115.5, 67.0, 67.0, 59.4, 52.9, 44.8, 44.8, 43.0, 40.3, 25.8, 25.8, 23.1, 23.1, 22.8, 22.0, 19.7.

[M + H]+

[M + H]+ Calcd for C27H39N4O7 531.2813

[M + Na]+

[M + Na]+ Calcd for C27H38N4NaO7 553.2633

[M − H]−

[M − H]− Calcd for C27H37N4O7 529.2668

Elemental analysis

Anal. Calcd for C27H38N4O7: C, 61.12; H, 7.22; N, 10.56.