trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide

C26H31N3OS — CID 118727644

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ncc(C)s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H31N3OS/c1-4-17(2)24(27)16-29(26(30)23-14-22(23)25-28-15-18(3)31-25)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,15,17,22-24H,4,14,16,27H2,1-3H3/t17-,22+,23+,24+/m0/s1
InChIKeyFGQRRMXBKHZLLS-QKBJRNKPSA-N
MW433.62 g/mol
LogP5.63
Rot. Bonds8

About trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide (PubChem CID 118727644) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
PubChem CID118727644
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ncc(C)s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H31N3OS/c1-4-17(2)24(27)16-29(26(30)23-14-22(23)25-28-15-18(3)31-25)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,15,17,22-24H,4,14,16,27H2,1-3H3/t17-,22+,23+,24+/m0/s1
InChIKeyFGQRRMXBKHZLLS-QKBJRNKPSA-N
XLogP5.63
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide (CID 118727644) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ncc(C)s1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The InChIKey is FGQRRMXBKHZLLS-QKBJRNKPSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-4-17(2)24(27)16-29(26(30)23-14-22(23)25-28-15-18(3)31-25)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,15,17,22-24H,4,14,16,27H2,1-3H3/t17-,22+,23+,24+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide has a molecular weight of 433.62 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 118727644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).