benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C28H32N4O5 — CID 129361447

IUPACbenzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)C[C@@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C28H32N4O5/c1-19(2)14-24(27(35)31-23-13-12-21-10-6-7-11-22(21)15-23)32-26(34)17-29-25(33)16-30-28(36)37-18-20-8-4-3-5-9-20/h3-13,15,19,24H,14,16-18H2,1-2H3,(H,29,33)(H,30,36)(H,31,35)(H,32,34)/t24-/m1/s1
InChIKeyVBIDJZXPYAOJSD-XMMPIXPASA-N
MW504.59 g/mol
LogP3.35
Rot. Bonds11

About benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 129361447) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID129361447
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Namebenzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)C[C@@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C28H32N4O5/c1-19(2)14-24(27(35)31-23-13-12-21-10-6-7-11-22(21)15-23)32-26(34)17-29-25(33)16-30-28(36)37-18-20-8-4-3-5-9-20/h3-13,15,19,24H,14,16-18H2,1-2H3,(H,29,33)(H,30,36)(H,31,35)(H,32,34)/t24-/m1/s1
InChIKeyVBIDJZXPYAOJSD-XMMPIXPASA-N
XLogP3.35
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-[[2-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 95566021
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 102323425
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
(2S)-2,4-dimethyl-N-naphthalen-2-ylpentanamide
CID 58642005
benzyl N-[1-(3,5-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 14440813
benzyl N-[2-[[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 11146013
(2S)-2-[[2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]acetyl]amino]-4-methylpentanoic acid
CID 129318950
methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 59193171
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 129361447) is benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC(C)C[C@@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is VBIDJZXPYAOJSD-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32N4O5/c1-19(2)14-24(27(35)31-23-13-12-21-10-6-7-11-22(21)15-23)32-26(34)17-29-25(33)16-30-28(36)37-18-20-8-4-3-5-9-20/h3-13,15,19,24H,14,16-18H2,1-2H3,(H,29,33)(H,30,36)(H,31,35)(H,32,34)/t24-/m1/s1.
What are the key properties of benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 504.59 g/mol, XLogP of 3.35, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 129361447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).