benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

C35H52N4O7 — CID 91128008

IUPACbenzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
SMILESCC(=O)CC=C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
InChIInChI=1S/C35H52N4O7/c1-23(40)16-17-28(21-27-18-19-36-31(27)41)37-32(42)29(20-25-12-8-6-9-13-25)38-33(43)30(24(2)46-35(3,4)5)39-34(44)45-22-26-14-10-7-11-15-26/h7,10-11,14-15,17,24-25,27,29-30H,6,8-9,12-13,16,18-22H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t24?,27-,29-,30-/m0/s1
InChIKeyWSWFNKNAAFRGHA-WGLJOPIWSA-N
MW640.82 g/mol
LogP4.45
Rot. Bonds15

About benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (PubChem CID 91128008) has the molecular formula C35H52N4O7 and a molecular weight of 640.82 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
PubChem CID91128008
Molecular FormulaC35H52N4O7
Molecular Weight640.82 g/mol
Exact Mass640.38
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
SMILESCC(=O)CC=C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
InChIInChI=1S/C35H52N4O7/c1-23(40)16-17-28(21-27-18-19-36-31(27)41)37-32(42)29(20-25-12-8-6-9-13-25)38-33(43)30(24(2)46-35(3,4)5)39-34(44)45-22-26-14-10-7-11-15-26/h7,10-11,14-15,17,24-25,27,29-30H,6,8-9,12-13,16,18-22H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t24?,27-,29-,30-/m0/s1
InChIKeyWSWFNKNAAFRGHA-WGLJOPIWSA-N
XLogP4.45
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.82
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]-2-propanoylhydrazinyl]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 167713196
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-[[(E,2S)-4-methyl-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-4-en-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 11308036
benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 164575863
benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate
CID 89275215
benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155804576
1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11285510
benzyl N-[1-[[1-[[5-cyclopropyl-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 74383826
cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11215963
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxocyclopentylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 59016397
benzyl N-[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-5-cyclopropyl-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 25113619
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11479291
benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;cyclopentyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate;ethyl (E,4S)-4-[[(2S)-3-(dimethylamino)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;1-phenylethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 157360347

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (CID 91128008) is benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is CC(=O)CC=C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The InChIKey is WSWFNKNAAFRGHA-WGLJOPIWSA-N. The full InChI is InChI=1S/C35H52N4O7/c1-23(40)16-17-28(21-27-18-19-36-31(27)41)37-32(42)29(20-25-12-8-6-9-13-25)38-33(43)30(24(2)46-35(3,4)5)39-34(44)45-22-26-14-10-7-11-15-26/h7,10-11,14-15,17,24-25,27,29-30H,6,8-9,12-13,16,18-22H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t24?,27-,29-,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate has a molecular weight of 640.82 g/mol, XLogP of 4.45, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91128008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).