N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C25H30N4O5 — CID 158954933

About N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 158954933) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 158954933
• Molecular Formula: C25H30N4O5
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.22
• IUPAC Name: N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(O)C#N)cc12
• InChI: InChI=1S/C25H30N4O5/c1-34-23-7-3-5-17-16(23)12-20(27-17)25(33)29-19(10-14-8-9-14)24(32)28-18(22(31)13-26)11-15-4-2-6-21(15)30/h3,5,7,12,14-15,18-19,22,27,31H,2,4,6,8-11H2,1H3,(H,28,32)(H,29,33)/t15-,18-,19-,22?/m0/s1
• InChIKey: JLWSAWNCHGJSPC-ULBBIQHKSA-N
• XLogP: 2.20
• TPSA: 144.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 158954933) is N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(O)C#N)cc12.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is JLWSAWNCHGJSPC-ULBBIQHKSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-34-23-7-3-5-17-16(23)12-20(27-17)25(33)29-19(10-14-8-9-14)24(32)28-18(22(31)13-26)11-15-4-2-6-21(15)30/h3,5,7,12,14-15,18-19,22,27,31H,2,4,6,8-11H2,1H3,(H,28,32)(H,29,33)/t15-,18-,19-,22?/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 158954933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).