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

C31H40N6O7S2 — CID 73354725

IUPAC(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-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](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIInChI=1S/C31H40N6O7S2/c1-30(2)23(36-26(40)20(32)14-18-10-12-19(13-11-18)25(33)39)28(42)34-16-22(38)35-21(15-17-8-6-5-7-9-17)27(41)37-24(29(43)44)31(3,4)46-45-30/h5-13,20-21,23-24H,14-16,32H2,1-4H3,(H2,33,39)(H,34,42)(H,35,38)(H,36,40)(H,37,41)(H,43,44)/t20-,21-,23-,24-/m0/s1
InChIKeyKFLVOLBPEGAIIK-WMIMKTLMSA-N
MW672.83 g/mol
LogP0.51
Rot. Bonds8

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

(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (PubChem CID 73354725) has the molecular formula C31H40N6O7S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-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,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
PubChem CID73354725
Molecular FormulaC31H40N6O7S2
Molecular Weight672.83 g/mol
Exact Mass672.24
IUPAC Name(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-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](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIInChI=1S/C31H40N6O7S2/c1-30(2)23(36-26(40)20(32)14-18-10-12-19(13-11-18)25(33)39)28(42)34-16-22(38)35-21(15-17-8-6-5-7-9-17)27(41)37-24(29(43)44)31(3,4)46-45-30/h5-13,20-21,23-24H,14-16,32H2,1-4H3,(H2,33,39)(H,34,42)(H,35,38)(H,36,40)(H,37,41)(H,43,44)/t20-,21-,23-,24-/m0/s1
InChIKeyKFLVOLBPEGAIIK-WMIMKTLMSA-N
XLogP0.51
TPSA222.81 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 50.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-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,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (CID 73354725) is (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-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,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-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,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-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](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.
What is the InChIKey of (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?
The InChIKey is KFLVOLBPEGAIIK-WMIMKTLMSA-N. The full InChI is InChI=1S/C31H40N6O7S2/c1-30(2)23(36-26(40)20(32)14-18-10-12-19(13-11-18)25(33)39)28(42)34-16-22(38)35-21(15-17-8-6-5-7-9-17)27(41)37-24(29(43)44)31(3,4)46-45-30/h5-13,20-21,23-24H,14-16,32H2,1-4H3,(H2,33,39)(H,34,42)(H,35,38)(H,36,40)(H,37,41)(H,43,44)/t20-,21-,23-,24-/m0/s1.
What are the key properties of (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?
(4S,7S,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid has a molecular weight of 672.83 g/mol, XLogP of 0.51, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,13S)-13-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid is sourced from PubChem (CID 73354725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).