N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C23H30N6O4 — CID 165384450

About N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 165384450) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 165384450
• Molecular Formula: C23H30N6O4
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.23
• IUPAC Name: N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NN(CC#N)C[C@@H]3CCNC3=O)cc12
• InChI: InChI=1S/C23H30N6O4/c1-14(2)11-18(23(32)28-29(10-8-24)13-15-7-9-25-21(15)30)27-22(31)19-12-16-17(26-19)5-4-6-20(16)33-3/h4-6,12,14-15,18,26H,7,9-11,13H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)/t15-,18-/m0/s1
• InChIKey: FXCGQWGFBZENHQ-YJBOKZPZSA-N
• XLogP: 1.31
• TPSA: 139.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 165384450) is N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NN(CC#N)C[C@@H]3CCNC3=O)cc12.

What is the InChIKey of N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is FXCGQWGFBZENHQ-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-14(2)11-18(23(32)28-29(10-8-24)13-15-7-9-25-21(15)30)27-22(31)19-12-16-17(26-19)5-4-6-20(16)33-3/h4-6,12,14-15,18,26H,7,9-11,13H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)/t15-,18-/m0/s1.

What are the key properties of N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 1.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 165384450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).