2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate

C27H36N2O5 — CID 10504485

IUPAC2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate
SMILESCC(C)COC(=O)N(CC(=O)CN(Cc1ccccc1)C(=O)OCC(C)C)Cc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-21(2)19-33-26(31)28(15-23-11-7-5-8-12-23)17-25(30)18-29(27(32)34-20-22(3)4)16-24-13-9-6-10-14-24/h5-14,21-22H,15-20H2,1-4H3
InChIKeySGKUCHAANZXPNJ-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.15
Rot. Bonds12

About 2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate

2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate (PubChem CID 10504485) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate
PubChem CID10504485
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate
SMILESCC(C)COC(=O)N(CC(=O)CN(Cc1ccccc1)C(=O)OCC(C)C)Cc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-21(2)19-33-26(31)28(15-23-11-7-5-8-12-23)17-25(30)18-29(27(32)34-20-22(3)4)16-24-13-9-6-10-14-24/h5-14,21-22H,15-20H2,1-4H3
InChIKeySGKUCHAANZXPNJ-UHFFFAOYSA-N
XLogP5.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl N-[(4-methoxyphenyl)methyl]-N-[3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-2-oxo-1-phenylsulfanylpropyl]carbamate
CID 10579939
2-methylpropyl 2-[benzyl(2-hydroxyethyl)amino]acetate
CID 91060216
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
N,N-dibenzyl-N',N'-bis(2-methylpropyl)oxamide
CID 108523671
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572
tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate
CID 165468171
benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate
CID 18639004
tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
CID 165471210
(2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoic acid
CID 18638910
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate?
The IUPAC name of 2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate (CID 10504485) is 2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate?
The canonical SMILES for 2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate is CC(C)COC(=O)N(CC(=O)CN(Cc1ccccc1)C(=O)OCC(C)C)Cc1ccccc1.
What is the InChIKey of 2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate?
The InChIKey is SGKUCHAANZXPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-21(2)19-33-26(31)28(15-23-11-7-5-8-12-23)17-25(30)18-29(27(32)34-20-22(3)4)16-24-13-9-6-10-14-24/h5-14,21-22H,15-20H2,1-4H3.
What are the key properties of 2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate?
2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate has a molecular weight of 468.59 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-oxopropyl]carbamate is sourced from PubChem (CID 10504485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).