(2S,3R)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-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

C33H36N6O4 — CID 135639899

About (2S,3R)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-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-[5-(1-methylbenzimidazol-2-yl)pentyl]-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 135639899) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is (2S,3R)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-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-[5-(1-methylbenzimidazol-2-yl)pentyl]-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: 135639899
• Molecular Formula: C33H36N6O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.28
• IUPAC Name: (2S,3R)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-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: Cn1c(CCCCCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)nc2ccccc21
• InChI: InChI=1S/C33H36N6O4/c1-36-29-9-5-4-8-26(29)35-30(36)11-3-2-6-15-34-33(41)25-18-21-17-24(39(42)43)13-14-28(21)38-19-22-16-23(32(25)38)20-37-27(22)10-7-12-31(37)40/h4-5,7-10,12-14,17,22-23,25,32H,2-3,6,11,15-16,18-20H2,1H3,(H,34,41)/t22?,23?,25-,32+/m1/s1
• InChIKey: ORGURDQIIVWFAM-VKLNODTKSA-N
• XLogP: 4.34
• TPSA: 115.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
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 (2S,3R)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-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-[5-(1-methylbenzimidazol-2-yl)pentyl]-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 135639899) is (2S,3R)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-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-[5-(1-methylbenzimidazol-2-yl)pentyl]-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-[5-(1-methylbenzimidazol-2-yl)pentyl]-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 Cn1c(CCCCCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)nc2ccccc21.

What is the InChIKey of (2S,3R)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-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 ORGURDQIIVWFAM-VKLNODTKSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-36-29-9-5-4-8-26(29)35-30(36)11-3-2-6-15-34-33(41)25-18-21-17-24(39(42)43)13-14-28(21)38-19-22-16-23(32(25)38)20-37-27(22)10-7-12-31(37)40/h4-5,7-10,12-14,17,22-23,25,32H,2-3,6,11,15-16,18-20H2,1H3,(H,34,41)/t22?,23?,25-,32+/m1/s1.

What are the key properties of (2S,3R)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-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-[5-(1-methylbenzimidazol-2-yl)pentyl]-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 580.69 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[5-(1-methylbenzimidazol-2-yl)pentyl]-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 135639899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).