benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate

C25H39N3O4 — CID 10837067

IUPACbenzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CCCN1CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIInChI=1S/C25H39N3O4/c1-18(2)9-8-13-28-14-12-21(23(29)16-28)26-24(30)22(15-19(3)4)27-25(31)32-17-20-10-6-5-7-11-20/h5-7,10-11,18-19,21-22H,8-9,12-17H2,1-4H3,(H,26,30)(H,27,31)/t21?,22-/m0/s1
InChIKeyVZMKKJHOVVQXEL-KEKNWZKVSA-N
MW445.60 g/mol
LogP3.52
Rot. Bonds11

About benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 10837067) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID10837067
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CCCN1CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIInChI=1S/C25H39N3O4/c1-18(2)9-8-13-28-14-12-21(23(29)16-28)26-24(30)22(15-19(3)4)27-25(31)32-17-20-10-6-5-7-11-20/h5-7,10-11,18-19,21-22H,8-9,12-17H2,1-4H3,(H,26,30)(H,27,31)/t21?,22-/m0/s1
InChIKeyVZMKKJHOVVQXEL-KEKNWZKVSA-N
XLogP3.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate (CID 10837067) is benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)CCCN1CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is VZMKKJHOVVQXEL-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-18(2)9-8-13-28-14-12-21(23(29)16-28)26-24(30)22(15-19(3)4)27-25(31)32-17-20-10-6-5-7-11-20/h5-7,10-11,18-19,21-22H,8-9,12-17H2,1-4H3,(H,26,30)(H,27,31)/t21?,22-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 445.60 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[1-(4-methylpentyl)-3-oxopiperidin-4-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10837067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).