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

C20H29ClN2O4 — CID 15021476

IUPAC(2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate
SMILESCCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1Cl
InChIInChI=1S/C20H29ClN2O4/c1-4-5-9-16(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-8-6-7-10-17(15)21/h6-8,10,12,14,16,18H,4-5,9,11,13H2,1-3H3,(H,22,25)(H,23,26)/t16-,18-/m0/s1
InChIKeyHCSHBNNKHMMATL-WMZOPIPTSA-N
MW396.92 g/mol
LogP3.85
Rot. Bonds11

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

(2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 15021476) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID15021476
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Name(2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate
SMILESCCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1Cl
InChIInChI=1S/C20H29ClN2O4/c1-4-5-9-16(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-8-6-7-10-17(15)21/h6-8,10,12,14,16,18H,4-5,9,11,13H2,1-3H3,(H,22,25)(H,23,26)/t16-,18-/m0/s1
InChIKeyHCSHBNNKHMMATL-WMZOPIPTSA-N
XLogP3.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 11754711
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(1-oxopentan-2-ylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 53230012
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14488967
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 156887312
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 45481897
(2S)-4-methyl-2-(methylamino)-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxoheptan-2-yl]amino]pentan-2-yl]pentanamide
CID 156566910
(4-chlorophenyl)methyl N-[(2S)-1-[[(2S)-1-hydroxyhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54049870
(2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate
CID 18654679

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate (CID 15021476) is (2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate is CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is HCSHBNNKHMMATL-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-4-5-9-16(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-8-6-7-10-17(15)21/h6-8,10,12,14,16,18H,4-5,9,11,13H2,1-3H3,(H,22,25)(H,23,26)/t16-,18-/m0/s1.
What are the key properties of (2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate?
(2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 396.92 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 15021476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).