(2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid

C28H39N3O6 — CID 99568319

About (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid (PubChem CID 99568319) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid
• PubChem CID: 99568319
• Molecular Formula: C28H39N3O6
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.28
• IUPAC Name: (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid
• SMILES: C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C28H39N3O6/c1-4-28(36)14-11-21-19-6-5-17-15-18(9-12-26(17,2)20(19)10-13-27(21,28)3)31-37-16-24(33)30-22(25(34)35)7-8-23(29)32/h1,15,19-22,36H,5-14,16H2,2-3H3,(H2,29,32)(H,30,33)(H,34,35)/b31-18+/t19-,20+,21+,22+,26+,27+,28-/m1/s1
• InChIKey: RKAXLDHTTPHZOB-VJXQPHMZSA-N
• XLogP: 2.52
• TPSA: 151.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid (CID 99568319) is (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid is C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid?

The InChIKey is RKAXLDHTTPHZOB-VJXQPHMZSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-4-28(36)14-11-21-19-6-5-17-15-18(9-12-26(17,2)20(19)10-13-27(21,28)3)31-37-16-24(33)30-22(25(34)35)7-8-23(29)32/h1,15,19-22,36H,5-14,16H2,2-3H3,(H2,29,32)(H,30,33)(H,34,35)/b31-18+/t19-,20+,21+,22+,26+,27+,28-/m1/s1.

What are the key properties of (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid has a molecular weight of 513.64 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 99568319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).