(4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide

C23H35N7O4S — CID 102011202

About (4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide

(4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide (PubChem CID 102011202) has the molecular formula C23H35N7O4S and a molecular weight of 505.65 g/mol. Its IUPAC name is (4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide
• PubChem CID: 102011202
• Molecular Formula: C23H35N7O4S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.25
• IUPAC Name: (4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide
• SMILES: CCC(C)[C@@H]1NC(=O)Cc2ccccc2SC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C23H35N7O4S/c1-3-13(2)19-22(34)28-15(8-6-10-27-23(25)26)21(33)29-16(20(24)32)12-35-17-9-5-4-7-14(17)11-18(31)30-19/h4-5,7,9,13,15-16,19H,3,6,8,10-12H2,1-2H3,(H2,24,32)(H,28,34)(H,29,33)(H,30,31)(H4,25,26,27)/t13?,15-,16-,19-/m0/s1
• InChIKey: KYPDMFNUQUONEF-RSOQJHINSA-N
• XLogP: -0.63
• TPSA: 194.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide?

The IUPAC name of (4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide (CID 102011202) is (4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide.

What is the SMILES notation for (4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide?

The canonical SMILES for (4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide is CCC(C)[C@@H]1NC(=O)Cc2ccccc2SC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of (4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide?

The InChIKey is KYPDMFNUQUONEF-RSOQJHINSA-N. The full InChI is InChI=1S/C23H35N7O4S/c1-3-13(2)19-22(34)28-15(8-6-10-27-23(25)26)21(33)29-16(20(24)32)12-35-17-9-5-4-7-14(17)11-18(31)30-19/h4-5,7,9,13,15-16,19H,3,6,8,10-12H2,1-2H3,(H2,24,32)(H,28,34)(H,29,33)(H,30,31)(H4,25,26,27)/t13?,15-,16-,19-/m0/s1.

What are the key properties of (4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide?

(4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide has a molecular weight of 505.65 g/mol, XLogP of -0.63, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide is sourced from PubChem (CID 102011202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).