(4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide

C22H27F3N6O7S — CID 59997594

About (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide

(4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide (PubChem CID 59997594) has the molecular formula C22H27F3N6O7S and a molecular weight of 576.55 g/mol. Its IUPAC name is (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide
• PubChem CID: 59997594
• Molecular Formula: C22H27F3N6O7S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.16
• IUPAC Name: (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide
• SMILES: NC(=O)CCC1NC(=O)[C@H](CCCCC(F)(F)F)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O
• InChI: InChI=1S/C22H27F3N6O7S/c23-22(24,25)8-2-1-3-13-20(35)29-14(5-7-17(26)32)21(36)30-15(18(27)33)10-39-16-6-4-11(31(37)38)9-12(16)19(34)28-13/h4,6,9,13-15H,1-3,5,7-8,10H2,(H2,26,32)(H2,27,33)(H,28,34)(H,29,35)(H,30,36)/t13-,14?,15-/m0/s1
• InChIKey: AVMQVTCGXJDGSL-LWEDLAQUSA-N
• XLogP: 0.64
• TPSA: 216.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide?

The IUPAC name of (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide (CID 59997594) is (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide.

What is the SMILES notation for (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide?

The canonical SMILES for (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide is NC(=O)CCC1NC(=O)[C@H](CCCCC(F)(F)F)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O.

What is the InChIKey of (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide?

The InChIKey is AVMQVTCGXJDGSL-LWEDLAQUSA-N. The full InChI is InChI=1S/C22H27F3N6O7S/c23-22(24,25)8-2-1-3-13-20(35)29-14(5-7-17(26)32)21(36)30-15(18(27)33)10-39-16-6-4-11(31(37)38)9-12(16)19(34)28-13/h4,6,9,13-15H,1-3,5,7-8,10H2,(H2,26,32)(H2,27,33)(H,28,34)(H,29,35)(H,30,36)/t13-,14?,15-/m0/s1.

What are the key properties of (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide?

(4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide has a molecular weight of 576.55 g/mol, XLogP of 0.64, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S)-7-(3-amino-3-oxopropyl)-15-nitro-6,9,12-trioxo-10-(5,5,5-trifluoropentyl)-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-4-carboxamide is sourced from PubChem (CID 59997594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).