(2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid

C31H47N3O6 — CID 99568221

About (2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid

(2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid (PubChem CID 99568221) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid
• PubChem CID: 99568221
• Molecular Formula: C31H47N3O6
• Molecular Weight: 557.73 g/mol
• Exact Mass: 557.35
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid
• SMILES: CCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O
• InChI: InChI=1S/C31H47N3O6/c1-6-7-26(29(38)39)33-28(37)18(2)32-27(36)17-40-34-21-12-14-30(4)20(16-21)8-9-22-24-11-10-23(19(3)35)31(24,5)15-13-25(22)30/h16,18,22-26H,6-15,17H2,1-5H3,(H,32,36)(H,33,37)(H,38,39)/b34-21-/t18-,22+,23-,24+,25+,26+,30+,31-/m1/s1
• InChIKey: YXZHQKCPKUEXRO-CRLKYCSRSA-N
• XLogP: 4.40
• TPSA: 134.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid (CID 99568221) is (2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid is CCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid?

The InChIKey is YXZHQKCPKUEXRO-CRLKYCSRSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-6-7-26(29(38)39)33-28(37)18(2)32-27(36)17-40-34-21-12-14-30(4)20(16-21)8-9-22-24-11-10-23(19(3)35)31(24,5)15-13-25(22)30/h16,18,22-26H,6-15,17H2,1-5H3,(H,32,36)(H,33,37)(H,38,39)/b34-21-/t18-,22+,23-,24+,25+,26+,30+,31-/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid?

(2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid has a molecular weight of 557.73 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[2-[(Z)-[(8S,9S,10R,13S,14S,17S)-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]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 99568221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).