(2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid

C40H55N3O8 — CID 161028670

IUPAC(2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)N3C[C@@H](C)C[C@H]3C(=O)NC(C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)O)[C@@H](C)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C40H55N3O8/c1-9-10-11-28-12-14-29(15-13-28)30-16-18-31(19-17-30)38(48)43-23-24(2)20-33(43)37(47)42-35(27(5)51-40(6,7)8)34(45)21-25(3)36(46)41-32(39(49)50)22-26(4)44/h12-19,24-25,27,32-33,35H,9-11,20-23H2,1-8H3,(H,41,46)(H,42,47)(H,49,50)/t24-,25+,27+,32-,33-,35?/m0/s1
InChIKeyRKTZQYJWXMDTFN-RSTRBDNRSA-N
MW705.89 g/mol
LogP5.38
Rot. Bonds17

About (2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid

(2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid (PubChem CID 161028670) has the molecular formula C40H55N3O8 and a molecular weight of 705.89 g/mol. Its IUPAC name is (2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid
PubChem CID161028670
Molecular FormulaC40H55N3O8
Molecular Weight705.89 g/mol
Exact Mass705.40
IUPAC Name(2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)N3C[C@@H](C)C[C@H]3C(=O)NC(C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)O)[C@@H](C)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C40H55N3O8/c1-9-10-11-28-12-14-29(15-13-28)30-16-18-31(19-17-30)38(48)43-23-24(2)20-33(43)37(47)42-35(27(5)51-40(6,7)8)34(45)21-25(3)36(46)41-32(39(49)50)22-26(4)44/h12-19,24-25,27,32-33,35H,9-11,20-23H2,1-8H3,(H,41,46)(H,42,47)(H,49,50)/t24-,25+,27+,32-,33-,35?/m0/s1
InChIKeyRKTZQYJWXMDTFN-RSTRBDNRSA-N
XLogP5.38
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid
CID 157143147
(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methylbutanoic acid
CID 158726694
(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;3-amino-2-hydroxy-N-methylbutanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid;bis((2R)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-6-methyl-2-[(2-methylpropan-2-yl)oxy]-7-[[(4S)-7-methyl-2,5,8,9-tetraoxoundecan-4-yl]amino]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide);methane;potassiopotassium
CID 157143146
(2S,4R)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carboxamide;(2S)-2-[[(2R,5S,6R)-5-[[(2S,4R)-4-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid
CID 160571599
(2S)-2-[[(2R,5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-2-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-4-methylpentanoic acid
CID 158668309
(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(3-methyloxiran-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158310387
N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxamide;4-(4-butylphenyl)benzaldehyde;(2S)-2-[[(2R,5S,6R)-5-[[1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]heptanoic acid;1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[4-(4-butylphenyl)phenyl]methyl]piperidine-4-carboxylate;ethyl piperidine-4-carboxylate
CID 157358525
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 161331191
2-[1-(4-butylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681152
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 160539751
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 159040663

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of (2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid (CID 161028670) is (2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid is CCCCc1ccc(-c2ccc(C(=O)N3C[C@@H](C)C[C@H]3C(=O)NC(C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)=O)C(=O)O)[C@@H](C)OC(C)(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid?
The InChIKey is RKTZQYJWXMDTFN-RSTRBDNRSA-N. The full InChI is InChI=1S/C40H55N3O8/c1-9-10-11-28-12-14-29(15-13-28)30-16-18-31(19-17-30)38(48)43-23-24(2)20-33(43)37(47)42-35(27(5)51-40(6,7)8)34(45)21-25(3)36(46)41-32(39(49)50)22-26(4)44/h12-19,24-25,27,32-33,35H,9-11,20-23H2,1-8H3,(H,41,46)(H,42,47)(H,49,50)/t24-,25+,27+,32-,33-,35?/m0/s1.
What are the key properties of (2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid?
(2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid has a molecular weight of 705.89 g/mol, XLogP of 5.38, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,6R)-5-[[(2S,4S)-1-[4-(4-butylphenyl)benzoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 161028670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).