2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid

C23H39N9O8S2 — CID 10258515

About 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid

2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid (PubChem CID 10258515) has the molecular formula C23H39N9O8S2 and a molecular weight of 633.75 g/mol. Its IUPAC name is 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
• PubChem CID: 10258515
• Molecular Formula: C23H39N9O8S2
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.24
• IUPAC Name: 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
• SMILES: CC(=O)N[C@H]1CSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)N(C)C(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C23H39N9O8S2/c1-11(33)29-13-10-41-42-23(2,3)17(18(24)37)31-21(40)14(8-16(35)36)32(4)15(34)9-28-19(38)12(30-20(13)39)6-5-7-27-22(25)26/h12-14,17H,5-10H2,1-4H3,(H2,24,37)(H,28,38)(H,29,33)(H,30,39)(H,31,40)(H,35,36)(H4,25,26,27)/t12-,13-,14-,17+/m0/s1
• InChIKey: MKPMQEYJIVJVFI-AYMQEEERSA-N
• XLogP: -3.41
• TPSA: 281.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	8
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 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?

The IUPAC name of 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid (CID 10258515) is 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid.

What is the SMILES notation for 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?

The canonical SMILES for 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid is CC(=O)N[C@H]1CSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)N(C)C(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?

The InChIKey is MKPMQEYJIVJVFI-AYMQEEERSA-N. The full InChI is InChI=1S/C23H39N9O8S2/c1-11(33)29-13-10-41-42-23(2,3)17(18(24)37)31-21(40)14(8-16(35)36)32(4)15(34)9-28-19(38)12(30-20(13)39)6-5-7-27-22(25)26/h12-14,17H,5-10H2,1-4H3,(H2,24,37)(H,28,38)(H,29,33)(H,30,39)(H,31,40)(H,35,36)(H4,25,26,27)/t12-,13-,14-,17+/m0/s1.

What are the key properties of 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid?

2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid has a molecular weight of 633.75 g/mol, XLogP of -3.41, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,8-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid is sourced from PubChem (CID 10258515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).