methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate

C44H58N4O5 — CID 158246569

IUPACmethyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate
SMILESCCC[C@H](CC(=O)N[C@H](C(C)=O)C(C)C)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)N[C@H](C(=O)OC)C(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C44H58N4O5/c1-9-11-34(23-40(50)47-42(27(3)4)29(7)49)38-21-36(25-45-38)32-17-13-30(14-18-32)31-15-19-33(20-16-31)37-22-39(46-26-37)35(12-10-2)24-41(51)48-43(28(5)6)44(52)53-8/h13-20,25-28,34-35,42-43H,9-12,21-24H2,1-8H3,(H,47,50)(H,48,51)/t34-,35-,42+,43+/m1/s1
InChIKeyGGENBAXBLAYZOY-OTGOMRBPSA-N
MW722.97 g/mol
LogP8.38
Rot. Bonds19

About methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate (PubChem CID 158246569) has the molecular formula C44H58N4O5 and a molecular weight of 722.97 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate
PubChem CID158246569
Molecular FormulaC44H58N4O5
Molecular Weight722.97 g/mol
Exact Mass722.44
IUPAC Namemethyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate
SMILESCCC[C@H](CC(=O)N[C@H](C(C)=O)C(C)C)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)N[C@H](C(=O)OC)C(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C44H58N4O5/c1-9-11-34(23-40(50)47-42(27(3)4)29(7)49)38-21-36(25-45-38)32-17-13-30(14-18-32)31-15-19-33(20-16-31)37-22-39(46-26-37)35(12-10-2)24-41(51)48-43(28(5)6)44(52)53-8/h13-20,25-28,34-35,42-43H,9-12,21-24H2,1-8H3,(H,47,50)(H,48,51)/t34-,35-,42+,43+/m1/s1
InChIKeyGGENBAXBLAYZOY-OTGOMRBPSA-N
XLogP8.38
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(S)-2-((S)-2-{(2R,6R)-2-Benzyl-6-[(S)-1-((S)-1-methoxycarbonyl-2-methyl-propylcarbamoyl)-2-methyl-propylcarbamoyl]-4-oxo-7-phenyl-heptanoylamino}-3-methyl-butanoylamino)-3-methyl-butyric acid methyl ester
CID 489390
tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate
CID 138979612
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313079
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
methyl N-[(2S)-1-[(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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58475073
methyl (2R)-2-[(2-imino-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 88268043
methyl N-[(2R)-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 123160530
methyl N-[(2R)-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 123593646
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
2-[[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]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid
CID 140809184
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[2-(propan-2-ylcarbamoyl)cyclopenten-1-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 140809230

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate (CID 158246569) is methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate is CCC[C@H](CC(=O)N[C@H](C(C)=O)C(C)C)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)N[C@H](C(=O)OC)C(C)C)C4)cc3)cc2)C1.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate?
The InChIKey is GGENBAXBLAYZOY-OTGOMRBPSA-N. The full InChI is InChI=1S/C44H58N4O5/c1-9-11-34(23-40(50)47-42(27(3)4)29(7)49)38-21-36(25-45-38)32-17-13-30(14-18-32)31-15-19-33(20-16-31)37-22-39(46-26-37)35(12-10-2)24-41(51)48-43(28(5)6)44(52)53-8/h13-20,25-28,34-35,42-43H,9-12,21-24H2,1-8H3,(H,47,50)(H,48,51)/t34-,35-,42+,43+/m1/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate has a molecular weight of 722.97 g/mol, XLogP of 8.38, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(3R)-3-[4-[4-[4-[2-[(3R)-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]amino]butanoate is sourced from PubChem (CID 158246569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).