(3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

C30H29N3O4 — CID 68663526

IUPAC(3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2[C@@H](O)c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C30H29N3O4/c1-21-19-25(27(22-11-5-2-6-12-22)33(21)24-15-9-4-10-16-24)29(35)32-18-17-31(30(36)37)20-26(32)28(34)23-13-7-3-8-14-23/h2-16,19,26,28,34H,17-18,20H2,1H3,(H,36,37)/t26-,28-/m0/s1
InChIKeyYXQABGLUCSOJFG-XCZPVHLTSA-N
MW495.58 g/mol
LogP4.99
Rot. Bonds5

About (3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

(3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (PubChem CID 68663526) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
PubChem CID68663526
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name(3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2[C@@H](O)c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C30H29N3O4/c1-21-19-25(27(22-11-5-2-6-12-22)33(21)24-15-9-4-10-16-24)29(35)32-18-17-31(30(36)37)20-26(32)28(34)23-13-7-3-8-14-23/h2-16,19,26,28,34H,17-18,20H2,1H3,(H,36,37)/t26-,28-/m0/s1
InChIKeyYXQABGLUCSOJFG-XCZPVHLTSA-N
XLogP4.99
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (CID 68663526) is (3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is Cc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2[C@@H](O)c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of (3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The InChIKey is YXQABGLUCSOJFG-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-21-19-25(27(22-11-5-2-6-12-22)33(21)24-15-9-4-10-16-24)29(35)32-18-17-31(30(36)37)20-26(32)28(34)23-13-7-3-8-14-23/h2-16,19,26,28,34H,17-18,20H2,1H3,(H,36,37)/t26-,28-/m0/s1.
What are the key properties of (3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
(3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68663526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).