(4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide

C37H49N11O6S2 — CID 11434310

About (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide

(4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide (PubChem CID 11434310) has the molecular formula C37H49N11O6S2 and a molecular weight of 808.00 g/mol. Its IUPAC name is (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
• PubChem CID: 11434310
• Molecular Formula: C37H49N11O6S2
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.33
• IUPAC Name: (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@@H](NC(=O)CCN=C(N)N)CSSC[C@H](C(=O)NCCc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C37H49N11O6S2/c38-36(39)43-15-3-6-27-33(52)47-28(19-23-7-10-24-4-1-2-5-25(24)18-23)34(53)48-29(32(51)42-16-13-22-8-11-26(49)12-9-22)20-55-56-21-30(35(54)46-27)45-31(50)14-17-44-37(40)41/h1-2,4-5,7-12,18,27-30,49H,3,6,13-17,19-21H2,(H,42,51)(H,45,50)(H,46,54)(H,47,52)(H,48,53)(H4,38,39,43)(H4,40,41,44)/t27-,28+,29+,30-/m0/s1
• InChIKey: DYXVNDRFWPHOLI-KJHMZRPRSA-N
• XLogP: -0.50
• TPSA: 294.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?

The IUPAC name of (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide (CID 11434310) is (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide.

What is the SMILES notation for (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?

The canonical SMILES for (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide is NC(N)=NCCC[C@@H]1NC(=O)[C@@H](NC(=O)CCN=C(N)N)CSSC[C@H](C(=O)NCCc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?

The InChIKey is DYXVNDRFWPHOLI-KJHMZRPRSA-N. The full InChI is InChI=1S/C37H49N11O6S2/c38-36(39)43-15-3-6-27-33(52)47-28(19-23-7-10-24-4-1-2-5-25(24)18-23)34(53)48-29(32(51)42-16-13-22-8-11-26(49)12-9-22)20-55-56-21-30(35(54)46-27)45-31(50)14-17-44-37(40)41/h1-2,4-5,7-12,18,27-30,49H,3,6,13-17,19-21H2,(H,42,51)(H,45,50)(H,46,54)(H,47,52)(H,48,53)(H4,38,39,43)(H4,40,41,44)/t27-,28+,29+,30-/m0/s1.

What are the key properties of (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide?

(4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide has a molecular weight of 808.00 g/mol, XLogP of -0.50, 14 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,10S,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-N-[2-(4-hydroxyphenyl)ethyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide is sourced from PubChem (CID 11434310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).