benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate

C27H40N2O4 — CID 70047343

IUPACbenzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCCC[C@H](NC[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CCCc1ccco1
InChIInChI=1S/C27H40N2O4/c1-4-5-15-25(26(30)16-9-13-24-14-10-17-32-24)28-19-23(18-21(2)3)29-27(31)33-20-22-11-7-6-8-12-22/h6-8,10-12,14,17,21,23,25,28H,4-5,9,13,15-16,18-20H2,1-3H3,(H,29,31)/t23-,25+/m1/s1
InChIKeyMWLHTIDQWRBQNU-NOZRDPDXSA-N
MW456.63 g/mol
LogP5.66
Rot. Bonds16

About benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate

benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 70047343) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID70047343
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Namebenzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCCC[C@H](NC[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CCCc1ccco1
InChIInChI=1S/C27H40N2O4/c1-4-5-15-25(26(30)16-9-13-24-14-10-17-32-24)28-19-23(18-21(2)3)29-27(31)33-20-22-11-7-6-8-12-22/h6-8,10-12,14,17,21,23,25,28H,4-5,9,13,15-16,18-20H2,1-3H3,(H,29,31)/t23-,25+/m1/s1
InChIKeyMWLHTIDQWRBQNU-NOZRDPDXSA-N
XLogP5.66
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate with MolForge

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Related Compounds

(4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050232
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-thiophen-2-ylbutan-2-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70051326
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate
CID 70049941
ethyl N-[(2S)-1-[3-(furan-2-yl)propanoylamino]-4-methylpentan-2-yl]carbamate
CID 38924524
benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride
CID 18941286
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide
CID 70090348
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[(2R)-5-(5-butylfuran-2-yl)pentan-2-yl]carbamate
CID 134874914
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate (CID 70047343) is benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate is CCCC[C@H](NC[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CCCc1ccco1.
What is the InChIKey of benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is MWLHTIDQWRBQNU-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-4-5-15-25(26(30)16-9-13-24-14-10-17-32-24)28-19-23(18-21(2)3)29-27(31)33-20-22-11-7-6-8-12-22/h6-8,10-12,14,17,21,23,25,28H,4-5,9,13,15-16,18-20H2,1-3H3,(H,29,31)/t23-,25+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate?
benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 456.63 g/mol, XLogP of 5.66, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 70047343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).