benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride

C27H40ClN3O5S — CID 18941286

IUPACbenzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride
SMILESCCCCC(NC(=O)C(CCCC(C)N)NC(=O)OCc1ccccc1)C(=O)CSCc1ccco1.Cl
InChIInChI=1S/C27H39N3O5S.ClH/c1-3-4-14-23(25(31)19-36-18-22-13-9-16-34-22)29-26(32)24(15-8-10-20(2)28)30-27(33)35-17-21-11-6-5-7-12-21;/h5-7,9,11-13,16,20,23-24H,3-4,8,10,14-15,17-19,28H2,1-2H3,(H,29,32)(H,30,33);1H
InChIKeyZKFACHQAQBIAES-UHFFFAOYSA-N
MW554.15 g/mol
LogP4.99
Rot. Bonds17

About benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride

benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride (PubChem CID 18941286) has the molecular formula C27H40ClN3O5S and a molecular weight of 554.15 g/mol. Its IUPAC name is benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride
PubChem CID18941286
Molecular FormulaC27H40ClN3O5S
Molecular Weight554.15 g/mol
Exact Mass553.24
IUPAC Namebenzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride
SMILESCCCCC(NC(=O)C(CCCC(C)N)NC(=O)OCc1ccccc1)C(=O)CSCc1ccco1.Cl
InChIInChI=1S/C27H39N3O5S.ClH/c1-3-4-14-23(25(31)19-36-18-22-13-9-16-34-22)29-26(32)24(15-8-10-20(2)28)30-27(33)35-17-21-11-6-5-7-12-21;/h5-7,9,11-13,16,20,23-24H,3-4,8,10,14-15,17-19,28H2,1-2H3,(H,29,32)(H,30,33);1H
InChIKeyZKFACHQAQBIAES-UHFFFAOYSA-N
XLogP4.99
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.15
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941248
benzyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-4-methyl-2-oxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941274
(4-cyanophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70050232
benzyl N-[3-cyclohexyl-1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 18941184
N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-2-phenoxyacetamide
CID 15287855
tert-butyl N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxo-5-phenylpentan-3-yl]carbamate
CID 54324420
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide
CID 70052597
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941303
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide
CID 54247406
cycloheptylmethyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941346
benzyl N-[(2R)-1-[[(5S)-1-(furan-2-yl)-4-oxononan-5-yl]amino]-4-methylpentan-2-yl]carbamate
CID 70047343

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride (CID 18941286) is benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride is CCCCC(NC(=O)C(CCCC(C)N)NC(=O)OCc1ccccc1)C(=O)CSCc1ccco1.Cl.
What is the InChIKey of benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride?
The InChIKey is ZKFACHQAQBIAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S.ClH/c1-3-4-14-23(25(31)19-36-18-22-13-9-16-34-22)29-26(32)24(15-8-10-20(2)28)30-27(33)35-17-21-11-6-5-7-12-21;/h5-7,9,11-13,16,20,23-24H,3-4,8,10,14-15,17-19,28H2,1-2H3,(H,29,32)(H,30,33);1H.
What are the key properties of benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride?
benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride has a molecular weight of 554.15 g/mol, XLogP of 4.99, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 18941286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).