(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

C39H58N14O7S2 — CID 134144508

About (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide (PubChem CID 134144508) has the molecular formula C39H58N14O7S2 and a molecular weight of 899.12 g/mol. Its IUPAC name is (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
• PubChem CID: 134144508
• Molecular Formula: C39H58N14O7S2
• Molecular Weight: 899.12 g/mol
• Exact Mass: 898.41
• IUPAC Name: (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C39H58N14O7S2/c1-22(48-33(56)25(40)14-8-16-46-38(42)43)32(55)53-30-21-62-61-20-29(31(41)54)52-36(59)28(19-24-12-6-3-7-13-24)51-35(58)27(18-23-10-4-2-5-11-23)50-34(57)26(49-37(30)60)15-9-17-47-39(44)45/h2-7,10-13,22,25-30H,8-9,14-21,40H2,1H3,(H2,41,54)(H,48,56)(H,49,60)(H,50,57)(H,51,58)(H,52,59)(H,53,55)(H4,42,43,46)(H4,44,45,47)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: YBCJXDSBBHYPIM-ODKJCKIQSA-N
• XLogP: -3.28
• TPSA: 372.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.12
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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 (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide (CID 134144508) is (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide is C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

The InChIKey is YBCJXDSBBHYPIM-ODKJCKIQSA-N. The full InChI is InChI=1S/C39H58N14O7S2/c1-22(48-33(56)25(40)14-8-16-46-38(42)43)32(55)53-30-21-62-61-20-29(31(41)54)52-36(59)28(19-24-12-6-3-7-13-24)51-35(58)27(18-23-10-4-2-5-11-23)50-34(57)26(49-37(30)60)15-9-17-47-39(44)45/h2-7,10-13,22,25-30H,8-9,14-21,40H2,1H3,(H2,41,54)(H,48,56)(H,49,60)(H,50,57)(H,51,58)(H,52,59)(H,53,55)(H4,42,43,46)(H4,44,45,47)/t22-,25-,26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide has a molecular weight of 899.12 g/mol, XLogP of -3.28, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide is sourced from PubChem (CID 134144508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).