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

C29H41N11O5S2 — CID 11331422

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

(4S,7S,10R,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide (PubChem CID 11331422) has the molecular formula C29H41N11O5S2 and a molecular weight of 687.85 g/mol. Its IUPAC name is (4S,7S,10R,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,10R,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
• PubChem CID: 11331422
• Molecular Formula: C29H41N11O5S2
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: (4S,7S,10R,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
• SMILES: NC(=O)[C@H]1CSSC[C@H](NC(=O)CCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
• InChI: InChI=1S/C29H41N11O5S2/c30-24(42)21-14-46-47-15-22(37-23(41)9-11-36-29(33)34)27(45)38-19(6-3-10-35-28(31)32)25(43)39-20(26(44)40-21)13-16-7-8-17-4-1-2-5-18(17)12-16/h1-2,4-5,7-8,12,19-22H,3,6,9-11,13-15H2,(H2,30,42)(H,37,41)(H,38,45)(H,39,43)(H,40,44)(H4,31,32,35)(H4,33,34,36)/t19-,20+,21-,22+/m1/s1
• InChIKey: OCJGKWVBYGMGLC-MBDNFAEBSA-N
• XLogP: -2.08
• TPSA: 288.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4S,7S,10R,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide (CID 11331422) is (4S,7S,10R,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide.

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

The canonical SMILES for (4S,7S,10R,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-7-(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)CCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1.

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

The InChIKey is OCJGKWVBYGMGLC-MBDNFAEBSA-N. The full InChI is InChI=1S/C29H41N11O5S2/c30-24(42)21-14-46-47-15-22(37-23(41)9-11-36-29(33)34)27(45)38-19(6-3-10-35-28(31)32)25(43)39-20(26(44)40-21)13-16-7-8-17-4-1-2-5-18(17)12-16/h1-2,4-5,7-8,12,19-22H,3,6,9-11,13-15H2,(H2,30,42)(H,37,41)(H,38,45)(H,39,43)(H,40,44)(H4,31,32,35)(H4,33,34,36)/t19-,20+,21-,22+/m1/s1.

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

(4S,7S,10R,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide has a molecular weight of 687.85 g/mol, XLogP of -2.08, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10R,13R)-13-[3-(diaminomethylideneamino)propanoylamino]-10-[3-(diaminomethylideneamino)propyl]-7-(naphthalen-2-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide is sourced from PubChem (CID 11331422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).