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

C27H33N3OS — CID 118727645

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(4,5-dimethyl-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]1c1nc(C)c(C)s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H33N3OS/c1-5-17(2)25(28)16-30(22-13-11-21(12-14-22)20-9-7-6-8-10-20)27(31)24-15-23(24)26-29-18(3)19(4)32-26/h6-14,17,23-25H,5,15-16,28H2,1-4H3/t17-,23+,24+,25+/m0/s1
InChIKeyYANXVNAYBBIMNF-GXIQQZJTSA-N
MW447.65 g/mol
LogP5.94
Rot. Bonds8

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

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide (PubChem CID 118727645) has the molecular formula C27H33N3OS and a molecular weight of 447.65 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(4,5-dimethyl-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-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
PubChem CID118727645
Molecular FormulaC27H33N3OS
Molecular Weight447.65 g/mol
Exact Mass447.23
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(4,5-dimethyl-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]1c1nc(C)c(C)s1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H33N3OS/c1-5-17(2)25(28)16-30(22-13-11-21(12-14-22)20-9-7-6-8-10-20)27(31)24-15-23(24)26-29-18(3)19(4)32-26/h6-14,17,23-25H,5,15-16,28H2,1-4H3/t17-,23+,24+,25+/m0/s1
InChIKeyYANXVNAYBBIMNF-GXIQQZJTSA-N
XLogP5.94
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(4,5-dimethyl-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-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide (CID 118727645) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(4,5-dimethyl-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-(4,5-dimethyl-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-(4,5-dimethyl-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]1c1nc(C)c(C)s1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The InChIKey is YANXVNAYBBIMNF-GXIQQZJTSA-N. The full InChI is InChI=1S/C27H33N3OS/c1-5-17(2)25(28)16-30(22-13-11-21(12-14-22)20-9-7-6-8-10-20)27(31)24-15-23(24)26-29-18(3)19(4)32-26/h6-14,17,23-25H,5,15-16,28H2,1-4H3/t17-,23+,24+,25+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide has a molecular weight of 447.65 g/mol, XLogP of 5.94, 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-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 118727645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).