(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide

C38H53N3O8 — CID 57047357

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide (PubChem CID 57047357) has the molecular formula C38H53N3O8 and a molecular weight of 679.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide
• PubChem CID: 57047357
• Molecular Formula: C38H53N3O8
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.38
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)C(=O)C(O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C
• InChI: InChI=1S/C38H53N3O8/c1-21(2)16-28(41-34(47)27(39)17-22-8-6-5-7-9-22)35(48)40-20-30(44)32(45)33(46)38(49)15-13-26-25-11-10-23-18-24(42)12-14-36(23,3)31(25)29(43)19-37(26,38)4/h5-9,18,21,25-29,31,33,43,46,49H,10-17,19-20,39H2,1-4H3,(H,40,48)(H,41,47)/t25-,26-,27-,28-,29+,31+,33?,36-,37-,38-/m0/s1
• InChIKey: JRWWMQUWKIJEEO-VALORWQFSA-N
• XLogP: 1.94
• TPSA: 196.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide (CID 57047357) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)C(=O)C(O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide?

The InChIKey is JRWWMQUWKIJEEO-VALORWQFSA-N. The full InChI is InChI=1S/C38H53N3O8/c1-21(2)16-28(41-34(47)27(39)17-22-8-6-5-7-9-22)35(48)40-20-30(44)32(45)33(46)38(49)15-13-26-25-11-10-23-18-24(42)12-14-36(23,3)31(25)29(43)19-37(26,38)4/h5-9,18,21,25-29,31,33,43,46,49H,10-17,19-20,39H2,1-4H3,(H,40,48)(H,41,47)/t25-,26-,27-,28-,29+,31+,33?,36-,37-,38-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide has a molecular weight of 679.86 g/mol, XLogP of 1.94, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2,3-dioxobutyl]-4-methylpentanamide is sourced from PubChem (CID 57047357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).