(2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylpropanamide

C51H72N6O4 — CID 90448121

About (2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylpropanamide (PubChem CID 90448121) has the molecular formula C51H72N6O4 and a molecular weight of 833.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylpropanamide
• PubChem CID: 90448121
• Molecular Formula: C51H72N6O4
• Molecular Weight: 833.18 g/mol
• Exact Mass: 832.56
• IUPAC Name: (2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylpropanamide
• SMILES: C[C@H](CCCO)[C@H]1CC[C@H]2C3C(NC(=O)[C@@H](N)Cc4ccccc4)CC4C[C@H](NC(=O)[C@@H](N)Cc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](NC(=O)[C@@H](N)Cc3ccccc3)[C@]12C
• InChI: InChI=1S/C51H72N6O4/c1-32(14-13-25-58)38-21-22-39-46-40(31-45(51(38,39)3)57-49(61)43(54)28-35-19-11-6-12-20-35)50(2)24-23-37(55-47(59)41(52)26-33-15-7-4-8-16-33)29-36(50)30-44(46)56-48(60)42(53)27-34-17-9-5-10-18-34/h4-12,15-20,32,36-46,58H,13-14,21-31,52-54H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)/t32-,36?,37-,38-,39+,40+,41+,42+,43+,44?,45+,46?,50+,51-/m1/s1
• InChIKey: CXVDJQFSEVSTAJ-BOQOTHGTSA-N
• XLogP: 5.44
• TPSA: 185.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.18
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylpropanamide (CID 90448121) is (2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylpropanamide is C[C@H](CCCO)[C@H]1CC[C@H]2C3C(NC(=O)[C@@H](N)Cc4ccccc4)CC4C[C@H](NC(=O)[C@@H](N)Cc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](NC(=O)[C@@H](N)Cc3ccccc3)[C@]12C.

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

The InChIKey is CXVDJQFSEVSTAJ-BOQOTHGTSA-N. The full InChI is InChI=1S/C51H72N6O4/c1-32(14-13-25-58)38-21-22-39-46-40(31-45(51(38,39)3)57-49(61)43(54)28-35-19-11-6-12-20-35)50(2)24-23-37(55-47(59)41(52)26-33-15-7-4-8-16-33)29-36(50)30-44(46)56-48(60)42(53)27-34-17-9-5-10-18-34/h4-12,15-20,32,36-46,58H,13-14,21-31,52-54H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)/t32-,36?,37-,38-,39+,40+,41+,42+,43+,44?,45+,46?,50+,51-/m1/s1.

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

(2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylpropanamide has a molecular weight of 833.18 g/mol, XLogP of 5.44, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(3R,7R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 90448121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).