(2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C36H46N4O6 — CID 124901304

About (2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 124901304) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 124901304
• Molecular Formula: C36H46N4O6
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.34
• IUPAC Name: (2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C36H46N4O6/c1-21(41)27-10-11-28-26-9-8-23-17-24(12-14-35(23,2)29(26)13-15-36(27,28)3)40-46-20-33(43)38-19-32(42)39-31(34(44)45)16-22-18-37-30-7-5-4-6-25(22)30/h4-7,17-18,26-29,31,37H,8-16,19-20H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/b40-24+/t26-,27-,28+,29+,31-,35-,36+/m0/s1
• InChIKey: KGCTXKCLVFUXGT-GTIIHJOTSA-N
• XLogP: 4.94
• TPSA: 149.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	4.94
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-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 124901304) is (2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of (2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is KGCTXKCLVFUXGT-GTIIHJOTSA-N. The full InChI is InChI=1S/C36H46N4O6/c1-21(41)27-10-11-28-26-9-8-23-17-24(12-14-35(23,2)29(26)13-15-36(27,28)3)40-46-20-33(43)38-19-32(42)39-31(34(44)45)16-22-18-37-30-7-5-4-6-25(22)30/h4-7,17-18,26-29,31,37H,8-16,19-20H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/b40-24+/t26-,27-,28+,29+,31-,35-,36+/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 630.79 g/mol, XLogP of 4.94, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[(E)-[(8S,9R,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 124901304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).