N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide

C26H30N4O3 — CID 11962098

IUPACN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C26H30N4O3/c1-18(2)13-22(29-26(32)24-14-20-11-7-8-12-23(20)30(24)3)25(31)28-21(15-27)17-33-16-19-9-5-4-6-10-19/h4-12,14,18,21-22H,13,16-17H2,1-3H3,(H,28,31)(H,29,32)/t21-,22+/m1/s1
InChIKeyASGHMQMKSKMSAX-YADHBBJMSA-N
MW446.55 g/mol
LogP3.55
Rot. Bonds10

About N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide

N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (PubChem CID 11962098) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
PubChem CID11962098
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C26H30N4O3/c1-18(2)13-22(29-26(32)24-14-20-11-7-8-12-23(20)30(24)3)25(31)28-21(15-27)17-33-16-19-9-5-4-6-10-19/h4-12,14,18,21-22H,13,16-17H2,1-3H3,(H,28,31)(H,29,32)/t21-,22+/m1/s1
InChIKeyASGHMQMKSKMSAX-YADHBBJMSA-N
XLogP3.55
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide (CID 11962098) is N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
The InChIKey is ASGHMQMKSKMSAX-YADHBBJMSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18(2)13-22(29-26(32)24-14-20-11-7-8-12-23(20)30(24)3)25(31)28-21(15-27)17-33-16-19-9-5-4-6-10-19/h4-12,14,18,21-22H,13,16-17H2,1-3H3,(H,28,31)(H,29,32)/t21-,22+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide?
N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 11962098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).