3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C34H56N4O5 — CID 59725626

About 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 59725626) has the molecular formula C34H56N4O5 and a molecular weight of 600.85 g/mol. Its IUPAC name is 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 59725626
• Molecular Formula: C34H56N4O5
• Molecular Weight: 600.85 g/mol
• Exact Mass: 600.43
• IUPAC Name: 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: C[C@H](CCCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)nn1)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C34H56N4O5/c1-21(8-7-17-38-20-23(36-37-38)19-29(30(40)41)35-31(42)43-32(2,3)4)26-11-12-27-25-10-9-22-18-24(39)13-15-33(22,5)28(25)14-16-34(26,27)6/h20-22,24-29,39H,7-19H2,1-6H3,(H,35,42)(H,40,41)/t21-,22-,24-,25?,26?,27+,28?,29?,33+,34-/m1/s1
• InChIKey: NIOYTBAUMANGKE-XLNOFDNPSA-N
• XLogP: 6.23
• TPSA: 126.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.85
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 59725626) is 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C[C@H](CCCn1cc(CC(NC(=O)OC(C)(C)C)C(=O)O)nn1)C1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is NIOYTBAUMANGKE-XLNOFDNPSA-N. The full InChI is InChI=1S/C34H56N4O5/c1-21(8-7-17-38-20-23(36-37-38)19-29(30(40)41)35-31(42)43-32(2,3)4)26-11-12-27-25-10-9-22-18-24(39)13-15-33(22,5)28(25)14-16-34(26,27)6/h20-22,24-29,39H,7-19H2,1-6H3,(H,35,42)(H,40,41)/t21-,22-,24-,25?,26?,27+,28?,29?,33+,34-/m1/s1.

What are the key properties of 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 600.85 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4R)-4-[(3R,5R,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 59725626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).