(3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide

C28H35N7O7 — CID 101250270

About (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide

(3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide (PubChem CID 101250270) has the molecular formula C28H35N7O7 and a molecular weight of 581.63 g/mol. Its IUPAC name is (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide.

Molecular Properties

• Compound Name: (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide
• PubChem CID: 101250270
• Molecular Formula: C28H35N7O7
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.26
• IUPAC Name: (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide
• SMILES: C[C@@H]1NC(=O)c2ccc(c([N+](=O)[O-])c2)N[C@@H](C)C(=O)NC(Cc2ccccc2)C(=O)NCCCC[C@@H](C(N)=O)NC1=O
• InChI: InChI=1S/C28H35N7O7/c1-16-25(37)34-22(14-18-8-4-3-5-9-18)28(40)30-13-7-6-10-21(24(29)36)33-26(38)17(2)32-27(39)19-11-12-20(31-16)23(15-19)35(41)42/h3-5,8-9,11-12,15-17,21-22,31H,6-7,10,13-14H2,1-2H3,(H2,29,36)(H,30,40)(H,32,39)(H,33,38)(H,34,37)/t16-,17-,21-,22?/m0/s1
• InChIKey: HEXILYNHGNBHFP-GDGRWMROSA-N
• XLogP: 0.51
• TPSA: 214.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', '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 (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide?

The IUPAC name of (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide (CID 101250270) is (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide.

What is the SMILES notation for (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide?

The canonical SMILES for (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide is C[C@@H]1NC(=O)c2ccc(c([N+](=O)[O-])c2)N[C@@H](C)C(=O)NC(Cc2ccccc2)C(=O)NCCCC[C@@H](C(N)=O)NC1=O.

What is the InChIKey of (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide?

The InChIKey is HEXILYNHGNBHFP-GDGRWMROSA-N. The full InChI is InChI=1S/C28H35N7O7/c1-16-25(37)34-22(14-18-8-4-3-5-9-18)28(40)30-13-7-6-10-21(24(29)36)33-26(38)17(2)32-27(39)19-11-12-20(31-16)23(15-19)35(41)42/h3-5,8-9,11-12,15-17,21-22,31H,6-7,10,13-14H2,1-2H3,(H2,29,36)(H,30,40)(H,32,39)(H,33,38)(H,34,37)/t16-,17-,21-,22?/m0/s1.

What are the key properties of (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide?

(3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide has a molecular weight of 581.63 g/mol, XLogP of 0.51, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13S,16S)-6-benzyl-3,16-dimethyl-21-nitro-4,7,15,18-tetraoxo-2,5,8,14,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-13-carboxamide is sourced from PubChem (CID 101250270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).