(2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide

C31H34N4O5 — CID 127253768

About (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide

(2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide (PubChem CID 127253768) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
• PubChem CID: 127253768
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
• SMILES: COc1ccc(C(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)C(C)C)cc1
• InChI: InChI=1S/C31H34N4O5/c1-18(2)29(19-7-10-24(40-3)11-8-19)32-31(37)25-15-20-14-23(35(38)39)9-12-27(20)34-16-21-13-22(30(25)34)17-33-26(21)5-4-6-28(33)36/h4-12,14,18,21-22,25,29-30H,13,15-17H2,1-3H3,(H,32,37)/t21?,22?,25-,29?,30+/m1/s1
• InChIKey: QZTPDYZSVYBBHM-VIQBYURFSA-N
• XLogP: 4.44
• TPSA: 106.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

The IUPAC name of (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide (CID 127253768) is (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide.

What is the SMILES notation for (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

The canonical SMILES for (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide is COc1ccc(C(NC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)C(C)C)cc1.

What is the InChIKey of (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

The InChIKey is QZTPDYZSVYBBHM-VIQBYURFSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-18(2)29(19-7-10-24(40-3)11-8-19)32-31(37)25-15-20-14-23(35(38)39)9-12-27(20)34-16-21-13-22(30(25)34)17-33-26(21)5-4-6-28(33)36/h4-12,14,18,21-22,25,29-30H,13,15-17H2,1-3H3,(H,32,37)/t21?,22?,25-,29?,30+/m1/s1.

What are the key properties of (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

(2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[1-(4-methoxyphenyl)-2-methylpropyl]-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide is sourced from PubChem (CID 127253768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).