(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid

C38H53ClN2O6 — CID 159818166

IUPAC(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
SMILESCCCCC[C@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](CCCCC)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C38H53ClN2O6/c1-6-8-10-12-30(24-34(42)29-16-14-27(15-17-29)28-18-20-31(39)21-19-28)37(45)40-32(13-11-9-7-2)35(43)23-26(5)36(44)41-33(38(46)47)22-25(3)4/h14-21,25-26,30,32-33H,6-13,22-24H2,1-5H3,(H,40,45)(H,41,44)(H,46,47)/t26-,30-,32+,33+/m1/s1
InChIKeyAYYZZUYSXMIFLK-KDAKBFSJSA-N
MW669.30 g/mol
LogP8.05
Rot. Bonds22

About (2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid (PubChem CID 159818166) has the molecular formula C38H53ClN2O6 and a molecular weight of 669.30 g/mol. Its IUPAC name is (2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
PubChem CID159818166
Molecular FormulaC38H53ClN2O6
Molecular Weight669.30 g/mol
Exact Mass668.36
IUPAC Name(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
SMILESCCCCC[C@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](CCCCC)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C38H53ClN2O6/c1-6-8-10-12-30(24-34(42)29-16-14-27(15-17-29)28-18-20-31(39)21-19-28)37(45)40-32(13-11-9-7-2)35(43)23-26(5)36(44)41-33(38(46)47)22-25(3)4/h14-21,25-26,30,32-33H,6-13,22-24H2,1-5H3,(H,40,45)(H,41,44)(H,46,47)/t26-,30-,32+,33+/m1/s1
InChIKeyAYYZZUYSXMIFLK-KDAKBFSJSA-N
XLogP8.05
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.30
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid
CID 159025022
(2R,5S)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(2R,5S)-2-methyl-1-(oxiran-2-yl)-1,4-dioxodecan-5-yl]-4-oxodecanamide;(2S)-2-amino-1-(oxiran-2-yl)propan-1-one;(2S)-2-[[(2R,5S)-5-[[(2S)-4-[4-(4-chlorophenyl)phenyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxobutanoyl]amino]-2-methyl-4-oxodecanoyl]amino]heptanoic acid
CID 158134158
(2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158121168
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
(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)-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
(2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid
CID 156858036
(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate
CID 160952450
[(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-(2-ethylhexanoylamino)-4-methylpentanoic acid
CID 78975573
[(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
(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide
CID 157281085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid (CID 159818166) is (2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid is CCCCC[C@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](CCCCC)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid?
The InChIKey is AYYZZUYSXMIFLK-KDAKBFSJSA-N. The full InChI is InChI=1S/C38H53ClN2O6/c1-6-8-10-12-30(24-34(42)29-16-14-27(15-17-29)28-18-20-31(39)21-19-28)37(45)40-32(13-11-9-7-2)35(43)23-26(5)36(44)41-33(38(46)47)22-25(3)4/h14-21,25-26,30,32-33H,6-13,22-24H2,1-5H3,(H,40,45)(H,41,44)(H,46,47)/t26-,30-,32+,33+/m1/s1.
What are the key properties of (2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid has a molecular weight of 669.30 g/mol, XLogP of 8.05, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 159818166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).