4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid

C37H50N4O8 — CID 122528161

IUPAC4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C(=O)NC3CCN(C(=O)O)CC3)cc2C)cc1)NC(=O)C1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H50N4O8/c1-23-20-28(33(43)39-29-16-18-41(19-17-29)36(46)47)14-15-30(23)26-10-6-24(7-11-26)21-31(34(44)48-5)40-32(42)27-12-8-25(9-13-27)22-38-35(45)49-37(2,3)4/h6-7,10-11,14-15,20,25,27,29,31H,8-9,12-13,16-19,21-22H2,1-5H3,(H,38,45)(H,39,43)(H,40,42)(H,46,47)/t25?,27?,31-/m0/s1
InChIKeyZNIHLYYKQXTLPA-IWDREJCQSA-N
MW678.83 g/mol
LogP5.07
Rot. Bonds10

About 4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid

4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid (PubChem CID 122528161) has the molecular formula C37H50N4O8 and a molecular weight of 678.83 g/mol. Its IUPAC name is 4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid
PubChem CID122528161
Molecular FormulaC37H50N4O8
Molecular Weight678.83 g/mol
Exact Mass678.36
IUPAC Name4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C(=O)NC3CCN(C(=O)O)CC3)cc2C)cc1)NC(=O)C1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H50N4O8/c1-23-20-28(33(43)39-29-16-18-41(19-17-29)36(46)47)14-15-30(23)26-10-6-24(7-11-26)21-31(34(44)48-5)40-32(42)27-12-8-25(9-13-27)22-38-35(45)49-37(2,3)4/h6-7,10-11,14-15,20,25,27,29,31H,8-9,12-13,16-19,21-22H2,1-5H3,(H,38,45)(H,39,43)(H,40,42)(H,46,47)/t25?,27?,31-/m0/s1
InChIKeyZNIHLYYKQXTLPA-IWDREJCQSA-N
XLogP5.07
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[3-methyl-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(2-pyrazol-1-yl-3H-benzimidazol-5-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528314
(3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid
CID 122528614
4-[[3-chloro-4-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122528100
tert-butyl 4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123635731
tert-butyl 2-methyl-4-[[3-methyl-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123348288
tert-butyl N-[[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 131750065
tert-butyl N-[[4-[[(2S)-3-[4-[4-[(3-hydroxycyclobutyl)carbamoyl]-2-methylphenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122552213
3-[3-[4-[[(2S)-3-[4-[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]phenyl]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid
CID 122528190
[4-[[(2S)-3-[4-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528457
4-[[2-fluoro-3-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122459861
tert-butyl 4-[[3-methyl-4-[4-[(2R)-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 147828580
4-[[2-fluoro-5-[4-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylic acid
CID 122459841

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid (CID 122528161) is 4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid is COC(=O)[C@H](Cc1ccc(-c2ccc(C(=O)NC3CCN(C(=O)O)CC3)cc2C)cc1)NC(=O)C1CCC(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is ZNIHLYYKQXTLPA-IWDREJCQSA-N. The full InChI is InChI=1S/C37H50N4O8/c1-23-20-28(33(43)39-29-16-18-41(19-17-29)36(46)47)14-15-30(23)26-10-6-24(7-11-26)21-31(34(44)48-5)40-32(42)27-12-8-25(9-13-27)22-38-35(45)49-37(2,3)4/h6-7,10-11,14-15,20,25,27,29,31H,8-9,12-13,16-19,21-22H2,1-5H3,(H,38,45)(H,39,43)(H,40,42)(H,46,47)/t25?,27?,31-/m0/s1.
What are the key properties of 4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid?
4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 678.83 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(2S)-3-methoxy-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 122528161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).