benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate

C30H41N3O4 — CID 54149596

IUPACbenzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)C(NC(=O)C(CNC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C30H41N3O4/c1-30(2,3)26(28(35)32-25-17-11-6-12-18-25)33-27(34)24(19-22-13-7-4-8-14-22)20-31-29(36)37-21-23-15-9-5-10-16-23/h4-5,7-10,13-16,24-26H,6,11-12,17-21H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyOGVACARYJGLZEA-UHFFFAOYSA-N
MW507.68 g/mol
LogP4.75
Rot. Bonds10

About benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate

benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 54149596) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate
PubChem CID54149596
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Namebenzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)C(NC(=O)C(CNC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C30H41N3O4/c1-30(2,3)26(28(35)32-25-17-11-6-12-18-25)33-27(34)24(19-22-13-7-4-8-14-22)20-31-29(36)37-21-23-15-9-5-10-16-23/h4-5,7-10,13-16,24-26H,6,11-12,17-21H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyOGVACARYJGLZEA-UHFFFAOYSA-N
XLogP4.75
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 4116688
benzyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 131198455
(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
CID 829380
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate (CID 54149596) is benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)C(NC(=O)C(CNC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is OGVACARYJGLZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-30(2,3)26(28(35)32-25-17-11-6-12-18-25)33-27(34)24(19-22-13-7-4-8-14-22)20-31-29(36)37-21-23-15-9-5-10-16-23/h4-5,7-10,13-16,24-26H,6,11-12,17-21H2,1-3H3,(H,31,36)(H,32,35)(H,33,34).
What are the key properties of benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate?
benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 507.68 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 54149596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).