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

C20H27N3O5 — CID 10524384

IUPACbenzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H27N3O5/c1-13(2)9-16(22-20(27)28-12-15-7-5-4-6-8-15)19(26)21-17-10-23(14(3)24)11-18(17)25/h4-8,13,16-17H,9-12H2,1-3H3,(H,21,26)(H,22,27)/t16-,17?/m0/s1
InChIKeyMISDWDKRXRRBHF-BHWOMJMDSA-N
MW389.45 g/mol
LogP1.24
Rot. Bonds7

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

benzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10524384) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10524384
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namebenzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H27N3O5/c1-13(2)9-16(22-20(27)28-12-15-7-5-4-6-8-15)19(26)21-17-10-23(14(3)24)11-18(17)25/h4-8,13,16-17H,9-12H2,1-3H3,(H,21,26)(H,22,27)/t16-,17?/m0/s1
InChIKeyMISDWDKRXRRBHF-BHWOMJMDSA-N
XLogP1.24
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10524384) is benzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MISDWDKRXRRBHF-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-13(2)9-16(22-20(27)28-12-15-7-5-4-6-8-15)19(26)21-17-10-23(14(3)24)11-18(17)25/h4-8,13,16-17H,9-12H2,1-3H3,(H,21,26)(H,22,27)/t16-,17?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 389.45 g/mol, XLogP of 1.24, 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-[(1-acetyl-4-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10524384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).