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

C30H38N4O6 — CID 516007

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CN1CCCC1=O
InChIInChI=1S/C30H38N4O6/c1-21(2)16-25(33-30(39)40-20-23-12-7-4-8-13-23)29(38)32-26(17-22-10-5-3-6-11-22)28(37)31-24(19-35)18-34-15-9-14-27(34)36/h3-8,10-13,19,21,24-26H,9,14-18,20H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-/m0/s1
InChIKeyWDEOZMSZMOXONR-GSDHBNRESA-N
MW550.66 g/mol
LogP2.36
Rot. Bonds14

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

benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 516007) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID516007
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CN1CCCC1=O
InChIInChI=1S/C30H38N4O6/c1-21(2)16-25(33-30(39)40-20-23-12-7-4-8-13-23)29(38)32-26(17-22-10-5-3-6-11-22)28(37)31-24(19-35)18-34-15-9-14-27(34)36/h3-8,10-13,19,21,24-26H,9,14-18,20H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-/m0/s1
InChIKeyWDEOZMSZMOXONR-GSDHBNRESA-N
XLogP2.36
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate (CID 516007) is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CN1CCCC1=O.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is WDEOZMSZMOXONR-GSDHBNRESA-N. The full InChI is InChI=1S/C30H38N4O6/c1-21(2)16-25(33-30(39)40-20-23-12-7-4-8-13-23)29(38)32-26(17-22-10-5-3-6-11-22)28(37)31-24(19-35)18-34-15-9-14-27(34)36/h3-8,10-13,19,21,24-26H,9,14-18,20H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 2.36, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-1-yl)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 516007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).