benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C19H26N4O3 — CID 5288988

IUPACbenzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1
InChIInChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
InChIKeyIMTUSTXBVIALBC-SJORKVTESA-N
MW358.44 g/mol
LogP2.00
Rot. Bonds7

About benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 5288988) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID5288988
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Namebenzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1
InChIInChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
InChIKeyIMTUSTXBVIALBC-SJORKVTESA-N
XLogP2.00
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate 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 benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 5288988) is benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1.
What is the InChIKey of benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is IMTUSTXBVIALBC-SJORKVTESA-N. The full InChI is InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 5288988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).