benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

C31H36FN5O5 — CID 167481673

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESN#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H36FN5O5/c32-24-12-10-21(11-13-24)16-27(37-31(41)42-19-22-5-2-1-3-6-22)30(40)36-26(15-20-8-9-20)29(39)35-25(18-33)17-23-7-4-14-34-28(23)38/h1-3,5-6,10-13,20,23,25-27H,4,7-9,14-17,19H2,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t23-,25-,26-,27-/m0/s1
InChIKeyGNABJOHFCRNOBM-MNUOIFNESA-N
MW577.66 g/mol
LogP2.87
Rot. Bonds13

About benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 167481673) has the molecular formula C31H36FN5O5 and a molecular weight of 577.66 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID167481673
Molecular FormulaC31H36FN5O5
Molecular Weight577.66 g/mol
Exact Mass577.27
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESN#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H36FN5O5/c32-24-12-10-21(11-13-24)16-27(37-31(41)42-19-22-5-2-1-3-6-22)30(40)36-26(15-20-8-9-20)29(39)35-25(18-33)17-23-7-4-14-34-28(23)38/h1-3,5-6,10-13,20,23,25-27H,4,7-9,14-17,19H2,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t23-,25-,26-,27-/m0/s1
InChIKeyGNABJOHFCRNOBM-MNUOIFNESA-N
XLogP2.87
TPSA149.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 167481035
2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
CID 146421438
trans-(1R,2R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 164544161
N-[(2S)-1-[[(2R)-1-cyano-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]benzamide
CID 72695836
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
ethyl (4S)-4-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91356750
ethyl (E,4S)-4-[[(2S)-2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 143078342
methyl (2S)-2-[[3-(4,4-difluorocyclohexyl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 167481254
benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate
CID 145401591
pyridin-2-ylmethyl N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 167213521
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
N-[3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]benzamide
CID 72700176

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 167481673) is benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is GNABJOHFCRNOBM-MNUOIFNESA-N. The full InChI is InChI=1S/C31H36FN5O5/c32-24-12-10-21(11-13-24)16-27(37-31(41)42-19-22-5-2-1-3-6-22)30(40)36-26(15-20-8-9-20)29(39)35-25(18-33)17-23-7-4-14-34-28(23)38/h1-3,5-6,10-13,20,23,25-27H,4,7-9,14-17,19H2,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t23-,25-,26-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 577.66 g/mol, XLogP of 2.87, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167481673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).