2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid

C30H44N10O9S2 — CID 10327741

About 2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid

2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid (PubChem CID 10327741) has the molecular formula C30H44N10O9S2 and a molecular weight of 752.88 g/mol. Its IUPAC name is 2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid
• PubChem CID: 10327741
• Molecular Formula: C30H44N10O9S2
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.27
• IUPAC Name: 2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid
• SMILES: CC(=O)N[C@H]1CSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCN=C(N)N)NC1=O
• InChI: InChI=1S/C30H44N10O9S2/c1-15(41)36-20-14-50-51-30(2,3)23(24(31)45)40-27(48)18(11-16-7-5-4-6-8-16)39-26(47)19(12-22(43)44)37-21(42)13-35-25(46)17(38-28(20)49)9-10-34-29(32)33/h4-8,17-20,23H,9-14H2,1-3H3,(H2,31,45)(H,35,46)(H,36,41)(H,37,42)(H,38,49)(H,39,47)(H,40,48)(H,43,44)(H4,32,33,34)/t17-,18-,19-,20-,23+/m0/s1
• InChIKey: UUBKKEZVWLAURM-GZMKSWLHSA-N
• XLogP: -3.41
• TPSA: 319.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid?

The IUPAC name of 2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid (CID 10327741) is 2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid.

What is the SMILES notation for 2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid?

The canonical SMILES for 2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid is CC(=O)N[C@H]1CSSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCN=C(N)N)NC1=O.

What is the InChIKey of 2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid?

The InChIKey is UUBKKEZVWLAURM-GZMKSWLHSA-N. The full InChI is InChI=1S/C30H44N10O9S2/c1-15(41)36-20-14-50-51-30(2,3)23(24(31)45)40-27(48)18(11-16-7-5-4-6-8-16)39-26(47)19(12-22(43)44)37-21(42)13-35-25(46)17(38-28(20)49)9-10-34-29(32)33/h4-8,17-20,23H,9-14H2,1-3H3,(H2,31,45)(H,35,46)(H,36,41)(H,37,42)(H,38,49)(H,39,47)(H,40,48)(H,43,44)(H4,32,33,34)/t17-,18-,19-,20-,23+/m0/s1.

What are the key properties of 2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid?

2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid has a molecular weight of 752.88 g/mol, XLogP of -3.41, 9 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid is sourced from PubChem (CID 10327741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).