(2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid

C21H25N3O4S — CID 122194918

IUPAC(2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESO=C(C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCCC1
InChIInChI=1S/C21H25N3O4S/c25-18(22-15-10-6-1-2-7-11-15)12-16(21(27)28)23-19(26)17-13-29-20(24-17)14-8-4-3-5-9-14/h3-5,8-9,13,15-16H,1-2,6-7,10-12H2,(H,22,25)(H,23,26)(H,27,28)/t16-/m1/s1
InChIKeyCFIWANMSVWHGHR-MRXNPFEDSA-N
MW415.52 g/mol
LogP3.22
Rot. Bonds7

About (2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid

(2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid (PubChem CID 122194918) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
PubChem CID122194918
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESO=C(C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCCC1
InChIInChI=1S/C21H25N3O4S/c25-18(22-15-10-6-1-2-7-11-15)12-16(21(27)28)23-19(26)17-13-29-20(24-17)14-8-4-3-5-9-14/h3-5,8-9,13,15-16H,1-2,6-7,10-12H2,(H,22,25)(H,23,26)(H,27,28)/t16-/m1/s1
InChIKeyCFIWANMSVWHGHR-MRXNPFEDSA-N
XLogP3.22
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid (CID 122194918) is (2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid is O=C(C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCCC1.
What is the InChIKey of (2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The InChIKey is CFIWANMSVWHGHR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O4S/c25-18(22-15-10-6-1-2-7-11-15)12-16(21(27)28)23-19(26)17-13-29-20(24-17)14-8-4-3-5-9-14/h3-5,8-9,13,15-16H,1-2,6-7,10-12H2,(H,22,25)(H,23,26)(H,27,28)/t16-/m1/s1.
What are the key properties of (2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid?
(2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid has a molecular weight of 415.52 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(cycloheptylamino)-4-oxo-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122194918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).