trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid

C38H44N4O5 — CID 140809154

IUPACtrans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5CCCC[C@@H]5C(=O)O)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C38H44N4O5/c1-23(2)35(41-38(46)47-3)36(43)42-18-6-9-34(42)33-20-29(22-40-33)27-16-12-25(13-17-27)24-10-14-26(15-11-24)28-19-32(39-21-28)30-7-4-5-8-31(30)37(44)45/h10-17,21-23,30-31,34-35H,4-9,18-20H2,1-3H3,(H,41,46)(H,44,45)/t30-,31-,34-,35-/m0/s1
InChIKeyRNAOCVWNIXBFDY-YVYLOCOQSA-N
MW636.79 g/mol
LogP6.99
Rot. Bonds9

About trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 140809154) has the molecular formula C38H44N4O5 and a molecular weight of 636.79 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID140809154
Molecular FormulaC38H44N4O5
Molecular Weight636.79 g/mol
Exact Mass636.33
IUPAC Nametrans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5CCCC[C@@H]5C(=O)O)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C38H44N4O5/c1-23(2)35(41-38(46)47-3)36(43)42-18-6-9-34(42)33-20-29(22-40-33)27-16-12-25(13-17-27)24-10-14-26(15-11-24)28-19-32(39-21-28)30-7-4-5-8-31(30)37(44)45/h10-17,21-23,30-31,34-35H,4-9,18-20H2,1-3H3,(H,41,46)(H,44,45)/t30-,31-,34-,35-/m0/s1
InChIKeyRNAOCVWNIXBFDY-YVYLOCOQSA-N
XLogP6.99
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 152989097
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R,3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157596418
methyl N-[[(1S)-2-[4-[3-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
CID 158281783
methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
CID 160409774
methyl N-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
CID 160664921
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158415791
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160132531
[1-[[1-(6-Aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate
CID 57320886
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313122
methyl N-[1-[(2S,4E)-2-[4-[4-[4-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-ethylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432471
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432506
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-ethyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432508

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid (CID 140809154) is trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5CCCC[C@@H]5C(=O)O)C4)cc3)cc2)C1)C(C)C.
What is the InChIKey of trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RNAOCVWNIXBFDY-YVYLOCOQSA-N. The full InChI is InChI=1S/C38H44N4O5/c1-23(2)35(41-38(46)47-3)36(43)42-18-6-9-34(42)33-20-29(22-40-33)27-16-12-25(13-17-27)24-10-14-26(15-11-24)28-19-32(39-21-28)30-7-4-5-8-31(30)37(44)45/h10-17,21-23,30-31,34-35H,4-9,18-20H2,1-3H3,(H,41,46)(H,44,45)/t30-,31-,34-,35-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 636.79 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140809154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).