(4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide

C37H40N6O6S2 — CID 44598229

IUPAC(4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
SMILESNC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C37H40N6O6S2/c38-28(17-23-11-14-27(44)15-12-23)34(46)43-32-21-51-50-20-31(33(39)45)42-36(48)29(18-22-6-2-1-3-7-22)40-35(47)30(41-37(32)49)19-24-10-13-25-8-4-5-9-26(25)16-24/h1-16,28-32,44H,17-21,38H2,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,46)/t28-,29-,30-,31-,32+/m0/s1
InChIKeyLTJZIZWLFNNFEZ-QEUNAIBPSA-N
MW728.90 g/mol
LogP1.72
Rot. Bonds9

About (4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide

(4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide (PubChem CID 44598229) has the molecular formula C37H40N6O6S2 and a molecular weight of 728.90 g/mol. Its IUPAC name is (4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide.

Molecular Properties

Compound Name(4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
PubChem CID44598229
Molecular FormulaC37H40N6O6S2
Molecular Weight728.90 g/mol
Exact Mass728.25
IUPAC Name(4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
SMILESNC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C37H40N6O6S2/c38-28(17-23-11-14-27(44)15-12-23)34(46)43-32-21-51-50-20-31(33(39)45)42-36(48)29(18-22-6-2-1-3-7-22)40-35(47)30(41-37(32)49)19-24-10-13-25-8-4-5-9-26(25)16-24/h1-16,28-32,44H,17-21,38H2,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,46)/t28-,29-,30-,31-,32+/m0/s1
InChIKeyLTJZIZWLFNNFEZ-QEUNAIBPSA-N
XLogP1.72
TPSA205.74 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 51.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?
The IUPAC name of (4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide (CID 44598229) is (4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide.
What is the SMILES notation for (4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?
The canonical SMILES for (4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide is NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?
The InChIKey is LTJZIZWLFNNFEZ-QEUNAIBPSA-N. The full InChI is InChI=1S/C37H40N6O6S2/c38-28(17-23-11-14-27(44)15-12-23)34(46)43-32-21-51-50-20-31(33(39)45)42-36(48)29(18-22-6-2-1-3-7-22)40-35(47)30(41-37(32)49)19-24-10-13-25-8-4-5-9-26(25)16-24/h1-16,28-32,44H,17-21,38H2,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,46)/t28-,29-,30-,31-,32+/m0/s1.
What are the key properties of (4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?
(4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide has a molecular weight of 728.90 g/mol, XLogP of 1.72, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide is sourced from PubChem (CID 44598229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).