(2S)-2-[[(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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

C29H45N3O6 — CID 95371784

About (2S)-2-[[(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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 95371784) has the molecular formula C29H45N3O6 and a molecular weight of 531.69 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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: 95371784
• Molecular Formula: C29H45N3O6
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.33
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O
• InChI: InChI=1S/C29H45N3O6/c1-5-6-23(27(36)37)31-26(35)17(2)30-25(34)16-38-32-19-11-13-28(3)18(15-19)7-8-20-21-9-10-24(33)29(21,4)14-12-22(20)28/h15,17,20-24,33H,5-14,16H2,1-4H3,(H,30,34)(H,31,35)(H,36,37)/b32-19-/t17-,20+,21+,22+,23+,24-,28+,29+/m1/s1
• InChIKey: AOAPAYABMHKKSZ-WFTCFPMMSA-N
• XLogP: 3.56
• TPSA: 137.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
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)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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 95371784) is (2S)-2-[[(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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](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)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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 AOAPAYABMHKKSZ-WFTCFPMMSA-N. The full InChI is InChI=1S/C29H45N3O6/c1-5-6-23(27(36)37)31-26(35)17(2)30-25(34)16-38-32-19-11-13-28(3)18(15-19)7-8-20-21-9-10-24(33)29(21,4)14-12-22(20)28/h15,17,20-24,33H,5-14,16H2,1-4H3,(H,30,34)(H,31,35)(H,36,37)/b32-19-/t17-,20+,21+,22+,23+,24-,28+,29+/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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 531.69 g/mol, XLogP of 3.56, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-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 95371784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).