benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate

C21H29N3O5 — CID 54752934

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC1CCNC1=O
InChIInChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16?,17-,18-/m0/s1
InChIKeyQYENXTYKACLCGO-FQECFTEESA-N
MW403.48 g/mol
LogP1.54
Rot. Bonds10

About benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 54752934) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID54752934
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC1CCNC1=O
InChIInChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16?,17-,18-/m0/s1
InChIKeyQYENXTYKACLCGO-FQECFTEESA-N
XLogP1.54
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate (CID 54752934) is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC1CCNC1=O.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is QYENXTYKACLCGO-FQECFTEESA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16?,17-,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 54752934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).