(2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C32H52N2O7 — CID 45102204

About (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 45102204) has the molecular formula C32H52N2O7 and a molecular weight of 576.78 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 45102204
• Molecular Formula: C32H52N2O7
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.38
• IUPAC Name: (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
• InChI: InChI=1S/C32H52N2O7/c1-18(5-12-28(36)37)23-8-9-24-22-7-6-20-17-21(13-15-31(20,3)25(22)14-16-32(23,24)4)41-30(40)19(2)34-27(35)11-10-26(33)29(38)39/h18-26H,5-17,33H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)/t18-,19+,20-,21-,22+,23-,24+,25+,26+,31+,32-/m1/s1
• InChIKey: LVICIAFFTIGAJL-MBVBPDEISA-N
• XLogP: 4.75
• TPSA: 156.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 45102204) is (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1.

What is the InChIKey of (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LVICIAFFTIGAJL-MBVBPDEISA-N. The full InChI is InChI=1S/C32H52N2O7/c1-18(5-12-28(36)37)23-8-9-24-22-7-6-20-17-21(13-15-31(20,3)25(22)14-16-32(23,24)4)41-30(40)19(2)34-27(35)11-10-26(33)29(38)39/h18-26H,5-17,33H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)/t18-,19+,20-,21-,22+,23-,24+,25+,26+,31+,32-/m1/s1.

What are the key properties of (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 576.78 g/mol, XLogP of 4.75, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-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]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45102204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).