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

C25H29N3OS — CID 118727639

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1nccs1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H29N3OS/c1-3-17(2)23(26)16-28(25(29)22-15-21(22)24-27-13-14-30-24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-14,17,21-23H,3,15-16,26H2,1-2H3/t17-,21+,22+,23+/m0/s1
InChIKeyFLSLDCUYEQNDTF-XCYUPCBOSA-N
MW419.59 g/mol
LogP5.32
Rot. Bonds8

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

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 118727639) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID118727639
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1nccs1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H29N3OS/c1-3-17(2)23(26)16-28(25(29)22-15-21(22)24-27-13-14-30-24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-14,17,21-23H,3,15-16,26H2,1-2H3/t17-,21+,22+,23+/m0/s1
InChIKeyFLSLDCUYEQNDTF-XCYUPCBOSA-N
XLogP5.32
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.32
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]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide (CID 118727639) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1nccs1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is FLSLDCUYEQNDTF-XCYUPCBOSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-3-17(2)23(26)16-28(25(29)22-15-21(22)24-27-13-14-30-24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-14,17,21-23H,3,15-16,26H2,1-2H3/t17-,21+,22+,23+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 5.32, 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]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 118727639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).