(5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide

C21H29IN6O8 — CID 59114172

About (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide

(5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide (PubChem CID 59114172) has the molecular formula C21H29IN6O8 and a molecular weight of 620.40 g/mol. Its IUPAC name is (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide
• PubChem CID: 59114172
• Molecular Formula: C21H29IN6O8
• Molecular Weight: 620.40 g/mol
• Exact Mass: 620.11
• IUPAC Name: (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide
• SMILES: CC(O)C1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O
• InChI: InChI=1S/C21H29IN6O8/c1-10(29)16-21(33)25-14(18(24)30)5-7-36-17-12(8-11(28(34)35)9-13(17)22)19(31)26-15(20(32)27-16)4-2-3-6-23/h8-10,14-16,29H,2-7,23H2,1H3,(H2,24,30)(H,25,33)(H,26,31)(H,27,32)/t10?,14-,15-,16?/m0/s1
• InChIKey: DAOVICDTOURCQC-SIBYTZNVSA-N
• XLogP: -0.95
• TPSA: 229.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.40
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide?

The IUPAC name of (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide (CID 59114172) is (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide.

What is the SMILES notation for (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide?

The canonical SMILES for (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide is CC(O)C1NC(=O)[C@H](CCCCN)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCC[C@@H](C(N)=O)NC1=O.

What is the InChIKey of (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide?

The InChIKey is DAOVICDTOURCQC-SIBYTZNVSA-N. The full InChI is InChI=1S/C21H29IN6O8/c1-10(29)16-21(33)25-14(18(24)30)5-7-36-17-12(8-11(28(34)35)9-13(17)22)19(31)26-15(20(32)27-16)4-2-3-6-23/h8-10,14-16,29H,2-7,23H2,1H3,(H2,24,30)(H,25,33)(H,26,31)(H,27,32)/t10?,14-,15-,16?/m0/s1.

What are the key properties of (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide?

(5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide has a molecular weight of 620.40 g/mol, XLogP of -0.95, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,11S)-11-(4-aminobutyl)-8-(1-hydroxyethyl)-18-iodo-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carboxamide is sourced from PubChem (CID 59114172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).