(4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

C30H40N6O7S2 — CID 73348567

IUPAC(4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
SMILESCC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C30H40N6O7S2/c1-29(2)23(35-25(39)20(32)13-16-7-11-19(37)12-8-16)27(41)33-15-22(38)34-21(14-17-5-9-18(31)10-6-17)26(40)36-24(28(42)43)30(3,4)45-44-29/h5-12,20-21,23-24,37H,13-15,31-32H2,1-4H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t20-,21-,23+,24-/m0/s1
InChIKeyYDZIMDQABKXRJJ-ZQRMPTRQSA-N
MW660.82 g/mol
LogP0.69
Rot. Bonds7

About (4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

(4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (PubChem CID 73348567) has the molecular formula C30H40N6O7S2 and a molecular weight of 660.82 g/mol. Its IUPAC name is (4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
PubChem CID73348567
Molecular FormulaC30H40N6O7S2
Molecular Weight660.82 g/mol
Exact Mass660.24
IUPAC Name(4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
SMILESCC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C30H40N6O7S2/c1-29(2)23(35-25(39)20(32)13-16-7-11-19(37)12-8-16)27(41)33-15-22(38)34-21(14-17-5-9-18(31)10-6-17)26(40)36-24(28(42)43)30(3,4)45-44-29/h5-12,20-21,23-24,37H,13-15,31-32H2,1-4H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t20-,21-,23+,24-/m0/s1
InChIKeyYDZIMDQABKXRJJ-ZQRMPTRQSA-N
XLogP0.69
TPSA225.97 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 50.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Metenkefalin
CID 443363
Leu-Enkephalin
CID 461776
Dpdpe
CID 104787
Dadle
CID 6917707
Irt-102
CID 42785
Leucine enkephalin
CID 3903
L-Tyrosyl-L-tyrosine
CID 70590
YGGFL zwitterion
CID 124081685
Tyrosylphenylalanine
CID 3421919
Metenkefalin zwitterion
CID 162639989
Ici-174864
CID 107691
Lysyl-tyrosyl-lysine acetate
CID 3990

Frequently Asked Questions

What is the IUPAC name of (4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?
The IUPAC name of (4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (CID 73348567) is (4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid.
What is the SMILES notation for (4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?
The canonical SMILES for (4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid is CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?
The InChIKey is YDZIMDQABKXRJJ-ZQRMPTRQSA-N. The full InChI is InChI=1S/C30H40N6O7S2/c1-29(2)23(35-25(39)20(32)13-16-7-11-19(37)12-8-16)27(41)33-15-22(38)34-21(14-17-5-9-18(31)10-6-17)26(40)36-24(28(42)43)30(3,4)45-44-29/h5-12,20-21,23-24,37H,13-15,31-32H2,1-4H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t20-,21-,23+,24-/m0/s1.
What are the key properties of (4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?
(4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid has a molecular weight of 660.82 g/mol, XLogP of 0.69, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-aminophenyl)methyl]-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid is sourced from PubChem (CID 73348567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).