trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

C22H30N2O2S — CID 58459803

IUPACtrans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)COc1ccc([C@H](CN)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(C)c1
InChIInChI=1S/C22H30N2O2S/c1-4-14(2)13-26-16-7-8-17(15(3)10-16)20(12-23)24-22(25)19-11-18(19)21-6-5-9-27-21/h5-10,14,18-20H,4,11-13,23H2,1-3H3,(H,24,25)/t14-,18-,19-,20-/m0/s1
InChIKeyBODVPNMHLGISLM-DSYPUSFNSA-N
MW386.56 g/mol
LogP4.40
Rot. Bonds9

About trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 58459803) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID58459803
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Nametrans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)COc1ccc([C@H](CN)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(C)c1
InChIInChI=1S/C22H30N2O2S/c1-4-14(2)13-26-16-7-8-17(15(3)10-16)20(12-23)24-22(25)19-11-18(19)21-6-5-9-27-21/h5-10,14,18-20H,4,11-13,23H2,1-3H3,(H,24,25)/t14-,18-,19-,20-/m0/s1
InChIKeyBODVPNMHLGISLM-DSYPUSFNSA-N
XLogP4.40
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 58459803) is trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is CC[C@H](C)COc1ccc([C@H](CN)NC(=O)[C@H]2C[C@@H]2c2cccs2)c(C)c1.
What is the InChIKey of trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is BODVPNMHLGISLM-DSYPUSFNSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-4-14(2)13-26-16-7-8-17(15(3)10-16)20(12-23)24-22(25)19-11-18(19)21-6-5-9-27-21/h5-10,14,18-20H,4,11-13,23H2,1-3H3,(H,24,25)/t14-,18-,19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 386.56 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(1R)-2-amino-1-[2-methyl-4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 58459803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).