2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid

C25H42N10O9S2 — CID 10009862

About 2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid

2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid (PubChem CID 10009862) has the molecular formula C25H42N10O9S2 and a molecular weight of 690.81 g/mol. Its IUPAC name is 2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid
• PubChem CID: 10009862
• Molecular Formula: C25H42N10O9S2
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.26
• IUPAC Name: 2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-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)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN(C)C1=O
• InChI: InChI=1S/C25H42N10O9S2/c1-12(36)31-15-11-45-46-25(2,3)19(20(26)41)34-22(43)14(8-18(39)40)33-16(37)9-30-21(42)13(6-5-7-29-24(27)28)32-17(38)10-35(4)23(15)44/h13-15,19H,5-11H2,1-4H3,(H2,26,41)(H,30,42)(H,31,36)(H,32,38)(H,33,37)(H,34,43)(H,39,40)(H4,27,28,29)/t13-,14-,15-,19+/m0/s1
• InChIKey: ULFNTEAQLOBMSH-XMDUPGNXSA-N
• XLogP: -4.29
• TPSA: 310.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid?

The IUPAC name of 2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid (CID 10009862) is 2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid.

What is the SMILES notation for 2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid?

The canonical SMILES for 2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-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)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN(C)C1=O.

What is the InChIKey of 2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid?

The InChIKey is ULFNTEAQLOBMSH-XMDUPGNXSA-N. The full InChI is InChI=1S/C25H42N10O9S2/c1-12(36)31-15-11-45-46-25(2,3)19(20(26)41)34-22(43)14(8-18(39)40)33-16(37)9-30-21(42)13(6-5-7-29-24(27)28)32-17(38)10-35(4)23(15)44/h13-15,19H,5-11H2,1-4H3,(H2,26,41)(H,30,42)(H,31,36)(H,32,38)(H,33,37)(H,34,43)(H,39,40)(H4,27,28,29)/t13-,14-,15-,19+/m0/s1.

What are the key properties of 2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid?

2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid has a molecular weight of 690.81 g/mol, XLogP of -4.29, 8 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,13S,19R)-19-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,17-trimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid is sourced from PubChem (CID 10009862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).