(2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid

C30H32N2O3S — CID 59608253

IUPAC(2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid
SMILESCc1nc2ccc(CCCC(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)C[C@@H](C)C(=O)O)cc2s1
InChIInChI=1S/C30H32N2O3S/c1-20(30(34)35)17-26(18-23-11-14-25(15-12-23)24-8-4-3-5-9-24)32-29(33)10-6-7-22-13-16-27-28(19-22)36-21(2)31-27/h3-5,8-9,11-16,19-20,26H,6-7,10,17-18H2,1-2H3,(H,32,33)(H,34,35)/t20-,26+/m1/s1
InChIKeyRTROYMXMLRVHBZ-IBVKSMDESA-N
MW500.66 g/mol
LogP6.43
Rot. Bonds11

About (2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid

(2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid (PubChem CID 59608253) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is (2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid
PubChem CID59608253
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC Name(2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid
SMILESCc1nc2ccc(CCCC(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)C[C@@H](C)C(=O)O)cc2s1
InChIInChI=1S/C30H32N2O3S/c1-20(30(34)35)17-26(18-23-11-14-25(15-12-23)24-8-4-3-5-9-24)32-29(33)10-6-7-22-13-16-27-28(19-22)36-21(2)31-27/h3-5,8-9,11-16,19-20,26H,6-7,10,17-18H2,1-2H3,(H,32,33)(H,34,35)/t20-,26+/m1/s1
InChIKeyRTROYMXMLRVHBZ-IBVKSMDESA-N
XLogP6.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid (CID 59608253) is (2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid is Cc1nc2ccc(CCCC(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)C[C@@H](C)C(=O)O)cc2s1.
What is the InChIKey of (2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is RTROYMXMLRVHBZ-IBVKSMDESA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-20(30(34)35)17-26(18-23-11-14-25(15-12-23)24-8-4-3-5-9-24)32-29(33)10-6-7-22-13-16-27-28(19-22)36-21(2)31-27/h3-5,8-9,11-16,19-20,26H,6-7,10,17-18H2,1-2H3,(H,32,33)(H,34,35)/t20-,26+/m1/s1.
What are the key properties of (2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid?
(2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 500.66 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-methyl-4-[4-(2-methyl-1,3-benzothiazol-6-yl)butanoylamino]-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 59608253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).