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

C24H30N2O4 — CID 52944317

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCc1ccccc1
InChIInChI=1S/C24H30N2O4/c1-18(2)15-22(26-24(29)30-17-20-11-7-4-8-12-20)23(28)25-21(16-27)14-13-19-9-5-3-6-10-19/h3-12,16,18,21-22H,13-15,17H2,1-2H3,(H,25,28)(H,26,29)/t21-,22-/m0/s1
InChIKeyNHILUXLDLNWQLL-VXKWHMMOSA-N
MW410.51 g/mol
LogP3.64
Rot. Bonds11

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

benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 52944317) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID52944317
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCc1ccccc1
InChIInChI=1S/C24H30N2O4/c1-18(2)15-22(26-24(29)30-17-20-11-7-4-8-12-20)23(28)25-21(16-27)14-13-19-9-5-3-6-10-19/h3-12,16,18,21-22H,13-15,17H2,1-2H3,(H,25,28)(H,26,29)/t21-,22-/m0/s1
InChIKeyNHILUXLDLNWQLL-VXKWHMMOSA-N
XLogP3.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate (CID 52944317) is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is NHILUXLDLNWQLL-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-18(2)15-22(26-24(29)30-17-20-11-7-4-8-12-20)23(28)25-21(16-27)14-13-19-9-5-3-6-10-19/h3-12,16,18,21-22H,13-15,17H2,1-2H3,(H,25,28)(H,26,29)/t21-,22-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 410.51 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 52944317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).