benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C25H37N3O5 — CID 56985401

IUPACbenzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1C(O)C(=O)NC1CCCCC1
InChIInChI=1S/C25H37N3O5/c1-17(2)21(27-25(32)33-16-18-10-5-3-6-11-18)24(31)28-15-9-14-20(28)22(29)23(30)26-19-12-7-4-8-13-19/h3,5-6,10-11,17,19-22,29H,4,7-9,12-16H2,1-2H3,(H,26,30)(H,27,32)/t20?,21-,22?/m0/s1
InChIKeyODSVKOVBSZZXRS-ORFBVSJDSA-N
MW459.59 g/mol
LogP2.74
Rot. Bonds8

About benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56985401) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID56985401
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Namebenzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1C(O)C(=O)NC1CCCCC1
InChIInChI=1S/C25H37N3O5/c1-17(2)21(27-25(32)33-16-18-10-5-3-6-11-18)24(31)28-15-9-14-20(28)22(29)23(30)26-19-12-7-4-8-13-19/h3,5-6,10-11,17,19-22,29H,4,7-9,12-16H2,1-2H3,(H,26,30)(H,27,32)/t20?,21-,22?/m0/s1
InChIKeyODSVKOVBSZZXRS-ORFBVSJDSA-N
XLogP2.74
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate
CID 15021070
2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide
CID 10596394
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 4116688
benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 56845611
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70045855
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56985401) is benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1C(O)C(=O)NC1CCCCC1.
What is the InChIKey of benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ODSVKOVBSZZXRS-ORFBVSJDSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-17(2)21(27-25(32)33-16-18-10-5-3-6-11-18)24(31)28-15-9-14-20(28)22(29)23(30)26-19-12-7-4-8-13-19/h3,5-6,10-11,17,19-22,29H,4,7-9,12-16H2,1-2H3,(H,26,30)(H,27,32)/t20?,21-,22?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56985401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).