3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

C23H31N5O9 — CID 59114175

About 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid (PubChem CID 59114175) has the molecular formula C23H31N5O9 and a molecular weight of 521.53 g/mol. Its IUPAC name is 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
• PubChem CID: 59114175
• Molecular Formula: C23H31N5O9
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.21
• IUPAC Name: 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
• SMILES: CCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(N)=O)NC1=O
• InChI: InChI=1S/C23H31N5O9/c1-2-3-4-5-16-22(33)25-15(20(24)31)10-11-37-18-8-6-13(28(35)36)12-14(18)21(32)26-17(23(34)27-16)7-9-19(29)30/h6,8,12,15-17H,2-5,7,9-11H2,1H3,(H2,24,31)(H,25,33)(H,26,32)(H,27,34)(H,29,30)/t15-,16-,17-/m0/s1
• InChIKey: GTBXDYSBNOKUKF-ULQDDVLXSA-N
• XLogP: 0.38
• TPSA: 220.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	0.38
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 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The IUPAC name of 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid (CID 59114175) is 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid.

What is the SMILES notation for 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The canonical SMILES for 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid is CCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(N)=O)NC1=O.

What is the InChIKey of 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

The InChIKey is GTBXDYSBNOKUKF-ULQDDVLXSA-N. The full InChI is InChI=1S/C23H31N5O9/c1-2-3-4-5-16-22(33)25-15(20(24)31)10-11-37-18-8-6-13(28(35)36)12-14(18)21(32)26-17(23(34)27-16)7-9-19(29)30/h6,8,12,15-17H,2-5,7,9-11H2,1H3,(H2,24,31)(H,25,33)(H,26,32)(H,27,34)(H,29,30)/t15-,16-,17-/m0/s1.

What are the key properties of 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid?

3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid has a molecular weight of 521.53 g/mol, XLogP of 0.38, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid is sourced from PubChem (CID 59114175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).