(2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid

C32H42N2O5 — CID 163071731

About (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid (PubChem CID 163071731) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 163071731
• Molecular Formula: C32H42N2O5
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.31
• IUPAC Name: (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C32H42N2O5/c1-20(35)25-11-12-26-24-10-9-22-18-23(13-15-31(22,2)27(24)14-16-32(25,26)3)34-39-19-29(36)33-28(30(37)38)17-21-7-5-4-6-8-21/h4-8,18,24-28H,9-17,19H2,1-3H3,(H,33,36)(H,37,38)/t24-,25+,26-,27+,28+,31+,32-/m1/s1
• InChIKey: CYWWELYHCZFKIG-VPVMGOGWSA-N
• XLogP: 5.34
• TPSA: 105.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid (CID 163071731) is (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid is CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5ccccc5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

The InChIKey is CYWWELYHCZFKIG-VPVMGOGWSA-N. The full InChI is InChI=1S/C32H42N2O5/c1-20(35)25-11-12-26-24-10-9-22-18-23(13-15-31(22,2)27(24)14-16-32(25,26)3)34-39-19-29(36)33-28(30(37)38)17-21-7-5-4-6-8-21/h4-8,18,24-28H,9-17,19H2,1-3H3,(H,33,36)(H,37,38)/t24-,25+,26-,27+,28+,31+,32-/m1/s1.

What are the key properties of (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid has a molecular weight of 534.70 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163071731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).