(2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide

C37H52N4O4 — CID 99571168

About (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide

(2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide (PubChem CID 99571168) has the molecular formula C37H52N4O4 and a molecular weight of 616.85 g/mol. Its IUPAC name is (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide
• PubChem CID: 99571168
• Molecular Formula: C37H52N4O4
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.40
• IUPAC Name: (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide
• SMILES: C[C@]12CC[C@H](NC(=O)[C@H](N)Cc3ccc(O)cc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(=O)[C@H](N)Cc3ccc(O)cc3)CC[C@@H]12
• InChI: InChI=1S/C37H52N4O4/c1-36-17-15-25(40-34(44)31(38)19-22-3-8-26(42)9-4-22)21-24(36)7-12-28-29-13-14-33(37(29,2)18-16-30(28)36)41-35(45)32(39)20-23-5-10-27(43)11-6-23/h3-6,8-11,24-25,28-33,42-43H,7,12-21,38-39H2,1-2H3,(H,40,44)(H,41,45)/t24-,25-,28-,29-,30-,31+,32+,33-,36-,37-/m0/s1
• InChIKey: IYGSZRSGAFWJPO-BRGZKEDASA-N
• XLogP: 4.55
• TPSA: 150.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide?

The IUPAC name of (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide (CID 99571168) is (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide?

The canonical SMILES for (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide is C[C@]12CC[C@H](NC(=O)[C@H](N)Cc3ccc(O)cc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(=O)[C@H](N)Cc3ccc(O)cc3)CC[C@@H]12.

What is the InChIKey of (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide?

The InChIKey is IYGSZRSGAFWJPO-BRGZKEDASA-N. The full InChI is InChI=1S/C37H52N4O4/c1-36-17-15-25(40-34(44)31(38)19-22-3-8-26(42)9-4-22)21-24(36)7-12-28-29-13-14-33(37(29,2)18-16-30(28)36)41-35(45)32(39)20-23-5-10-27(43)11-6-23/h3-6,8-11,24-25,28-33,42-43H,7,12-21,38-39H2,1-2H3,(H,40,44)(H,41,45)/t24-,25-,28-,29-,30-,31+,32+,33-,36-,37-/m0/s1.

What are the key properties of (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide?

(2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide has a molecular weight of 616.85 g/mol, XLogP of 4.55, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-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-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 99571168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).