methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate

C26H38N4O4S — CID 91239704

IUPACmethyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate
SMILESCCCC[C@@H](C(O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)OC)C1(CSc2nccn2C)CCC1
InChIInChI=1S/C26H38N4O4S/c1-5-6-13-21(22(31)23(32)28-19(2)20-11-8-7-9-12-20)30(25(33)34-4)26(14-10-15-26)18-35-24-27-16-17-29(24)3/h7-9,11-12,16-17,19,21-22,31H,5-6,10,13-15,18H2,1-4H3,(H,28,32)/t19-,21+,22?/m1/s1
InChIKeyJNAUUMAGZOWLOB-DOYJUQJDSA-N
MW502.68 g/mol
LogP4.30
Rot. Bonds12

About methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate

methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate (PubChem CID 91239704) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate
PubChem CID91239704
Molecular FormulaC26H38N4O4S
Molecular Weight502.68 g/mol
Exact Mass502.26
IUPAC Namemethyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate
SMILESCCCC[C@@H](C(O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)OC)C1(CSc2nccn2C)CCC1
InChIInChI=1S/C26H38N4O4S/c1-5-6-13-21(22(31)23(32)28-19(2)20-11-8-7-9-12-20)30(25(33)34-4)26(14-10-15-26)18-35-24-27-16-17-29(24)3/h7-9,11-12,16-17,19,21-22,31H,5-6,10,13-15,18H2,1-4H3,(H,28,32)/t19-,21+,22?/m1/s1
InChIKeyJNAUUMAGZOWLOB-DOYJUQJDSA-N
XLogP4.30
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate with MolForge

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Related Compounds

[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid
CID 69232695
[2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
CID 69236716
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40529460
[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid
CID 69235775
[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl]carbamic acid
CID 69233955
(2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 90714886
(1-benzylcyclobutyl)-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
CID 69232696
N-(1-phenylethyl)-2-(1-propylimidazol-2-yl)sulfanylacetamide
CID 18085661
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 134062990
(4,4-dimethyl-2-oxopyrrolidin-1-yl) N-[2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91478895
(2R,3R)-2,3-dihydroxy-N,N'-bis(1-phenylethyl)butanediamide
CID 54419404
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CID 94830596

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate?
The IUPAC name of methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate (CID 91239704) is methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate.
What is the SMILES notation for methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate?
The canonical SMILES for methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate is CCCC[C@@H](C(O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)OC)C1(CSc2nccn2C)CCC1.
What is the InChIKey of methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate?
The InChIKey is JNAUUMAGZOWLOB-DOYJUQJDSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-5-6-13-21(22(31)23(32)28-19(2)20-11-8-7-9-12-20)30(25(33)34-4)26(14-10-15-26)18-35-24-27-16-17-29(24)3/h7-9,11-12,16-17,19,21-22,31H,5-6,10,13-15,18H2,1-4H3,(H,28,32)/t19-,21+,22?/m1/s1.
What are the key properties of methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate?
methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate has a molecular weight of 502.68 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate is sourced from PubChem (CID 91239704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).