N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide

C44H57N3O4 — CID 142613602

About N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide

N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide (PubChem CID 142613602) has the molecular formula C44H57N3O4 and a molecular weight of 691.96 g/mol. Its IUPAC name is N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide
• PubChem CID: 142613602
• Molecular Formula: C44H57N3O4
• Molecular Weight: 691.96 g/mol
• Exact Mass: 691.43
• IUPAC Name: N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide
• SMILES: C[C@H](CCC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C44H57N3O4/c1-27(34-15-16-35-41-36(20-22-44(34,35)3)43(2)21-19-33(48)24-32(43)25-39(41)49)9-18-40(50)46-26-28-10-12-30(13-11-28)42(51)47-38-23-31(14-17-37(38)45)29-7-5-4-6-8-29/h4-8,10-14,17,23,27,32-36,39,41,48-49H,9,15-16,18-22,24-26,45H2,1-3H3,(H,46,50)(H,47,51)/t27-,32+,33-,34-,35+,36+,39+,41+,43+,44-/m1/s1
• InChIKey: PITVYADIJMLYNZ-DDWPLJBNSA-N
• XLogP: 8.21
• TPSA: 124.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.96
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide?

The IUPAC name of N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide (CID 142613602) is N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide?

The canonical SMILES for N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide is C[C@H](CCC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide?

The InChIKey is PITVYADIJMLYNZ-DDWPLJBNSA-N. The full InChI is InChI=1S/C44H57N3O4/c1-27(34-15-16-35-41-36(20-22-44(34,35)3)43(2)21-19-33(48)24-32(43)25-39(41)49)9-18-40(50)46-26-28-10-12-30(13-11-28)42(51)47-38-23-31(14-17-37(38)45)29-7-5-4-6-8-29/h4-8,10-14,17,23,27,32-36,39,41,48-49H,9,15-16,18-22,24-26,45H2,1-3H3,(H,46,50)(H,47,51)/t27-,32+,33-,34-,35+,36+,39+,41+,43+,44-/m1/s1.

What are the key properties of N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide?

N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide has a molecular weight of 691.96 g/mol, XLogP of 8.21, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-phenylphenyl)-4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]benzamide is sourced from PubChem (CID 142613602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).