(2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid

C31H46N2O5 — CID 127039940

IUPAC(2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC)C(=O)O
InChIInChI=1S/C31H46N2O5/c1-10-20(5)27(29(36)37)32-28(35)23-15-17-25(33(23)13-4)31(11-2,12-3)22-14-16-24(21(6)18-22)38-19-26(34)30(7,8)9/h14-18,20,27H,10-13,19H2,1-9H3,(H,32,35)(H,36,37)/t20-,27+/m1/s1
InChIKeyBEOYYCCAKZZHCT-HRFSGMKKSA-N
MW526.72 g/mol
LogP6.15
Rot. Bonds13

About (2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 127039940) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is (2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID127039940
Molecular FormulaC31H46N2O5
Molecular Weight526.72 g/mol
Exact Mass526.34
IUPAC Name(2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC)C(=O)O
InChIInChI=1S/C31H46N2O5/c1-10-20(5)27(29(36)37)32-28(35)23-15-17-25(33(23)13-4)31(11-2,12-3)22-14-16-24(21(6)18-22)38-19-26(34)30(7,8)9/h14-18,20,27H,10-13,19H2,1-9H3,(H,32,35)(H,36,37)/t20-,27+/m1/s1
InChIKeyBEOYYCCAKZZHCT-HRFSGMKKSA-N
XLogP6.15
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (2S)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]butanedioate
CID 73347981
4-hydroxybutan-2-yl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate
CID 127039939
N,N-bis(2-cyanoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide
CID 127041316
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
but-3-yn-2-yl 1-ethyl-5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
CID 127039937
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 10479091
1-ethyl-5-[3-[4-(3-hydroxy-3-methylbutoxy)-3-methylphenyl]pentan-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 162674164
3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
CID 143054655
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid (CID 127039940) is (2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is BEOYYCCAKZZHCT-HRFSGMKKSA-N. The full InChI is InChI=1S/C31H46N2O5/c1-10-20(5)27(29(36)37)32-28(35)23-15-17-25(33(23)13-4)31(11-2,12-3)22-14-16-24(21(6)18-22)38-19-26(34)30(7,8)9/h14-18,20,27H,10-13,19H2,1-9H3,(H,32,35)(H,36,37)/t20-,27+/m1/s1.
What are the key properties of (2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 526.72 g/mol, XLogP of 6.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 127039940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).