(3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide

C48H53N7O3 — CID 134270500

About (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide

(3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide (PubChem CID 134270500) has the molecular formula C48H53N7O3 and a molecular weight of 776.00 g/mol. Its IUPAC name is (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide.

Molecular Properties

• Compound Name: (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide
• PubChem CID: 134270500
• Molecular Formula: C48H53N7O3
• Molecular Weight: 776.00 g/mol
• Exact Mass: 775.42
• IUPAC Name: (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide
• SMILES: CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(CN(CCC)C(=O)[C@@H](c7ccccc7)N(C=O)C7CC7)nc65)c4)ccc32)[nH]1)C(=O)C[C@@H](C)CC
• InChI: InChI=1S/C48H53N7O3/c1-5-23-53(44(57)25-31(4)7-3)28-42-49-40-21-15-35-26-33(13-19-38(35)45(40)51-42)34-14-20-39-36(27-34)16-22-41-46(39)52-43(50-41)29-54(24-6-2)48(58)47(32-11-9-8-10-12-32)55(30-56)37-17-18-37/h8-16,19-22,26-27,30-31,37,47H,5-7,17-18,23-25,28-29H2,1-4H3,(H,49,51)(H,50,52)/t31-,47+/m0/s1
• InChIKey: FDEGOYXMPUMKRH-PALAAAGMSA-N
• XLogP: 9.69
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.00
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide?

The IUPAC name of (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide (CID 134270500) is (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide.

What is the SMILES notation for (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide?

The canonical SMILES for (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide is CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(CN(CCC)C(=O)[C@@H](c7ccccc7)N(C=O)C7CC7)nc65)c4)ccc32)[nH]1)C(=O)C[C@@H](C)CC.

What is the InChIKey of (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide?

The InChIKey is FDEGOYXMPUMKRH-PALAAAGMSA-N. The full InChI is InChI=1S/C48H53N7O3/c1-5-23-53(44(57)25-31(4)7-3)28-42-49-40-21-15-35-26-33(13-19-38(35)45(40)51-42)34-14-20-39-36(27-34)16-22-41-46(39)52-43(50-41)29-54(24-6-2)48(58)47(32-11-9-8-10-12-32)55(30-56)37-17-18-37/h8-16,19-22,26-27,30-31,37,47H,5-7,17-18,23-25,28-29H2,1-4H3,(H,49,51)(H,50,52)/t31-,47+/m0/s1.

What are the key properties of (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide?

(3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide has a molecular weight of 776.00 g/mol, XLogP of 9.69, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide is sourced from PubChem (CID 134270500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).