tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate

About tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate (PubChem CID 143117053) has the molecular formula C37H47FN2O4 and a molecular weight of 602.79 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate
PubChem CID	143117053
Molecular Formula	C37H47FN2O4
Molecular Weight	602.79 g/mol
Exact Mass	602.35
IUPAC Name	tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate
SMILES	CC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(OCc4ccccc4)c3)NC(=O)OC(C)(C)C)CC=CCC2)c1
InChI	InChI=1S/C37H47FN2O4/c1-26(2)29-15-12-16-30(22-29)37(17-10-7-11-18-37)39-24-34(41)33(40-35(42)44-36(3,4)5)21-28-19-31(38)23-32(20-28)43-25-27-13-8-6-9-14-27/h6-10,12-16,19-20,22-23,26,33-34,39,41H,11,17-18,21,24-25H2,1-5H3,(H,40,42)/t33-,34+,37?/m0/s1
InChIKey	OYZRTLSOUCXLQN-MZLVIGLQSA-N
XLogP	7.55
TPSA	79.82 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate (CID 143117053) is tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate is CC(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(OCc4ccccc4)c3)NC(=O)OC(C)(C)C)CC=CCC2)c1.

What is the InChIKey of tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate?

The InChIKey is OYZRTLSOUCXLQN-MZLVIGLQSA-N. The full InChI is InChI=1S/C37H47FN2O4/c1-26(2)29-15-12-16-30(22-29)37(17-10-7-11-18-37)39-24-34(41)33(40-35(42)44-36(3,4)5)21-28-19-31(38)23-32(20-28)43-25-27-13-8-6-9-14-27/h6-10,12-16,19-20,22-23,26,33-34,39,41H,11,17-18,21,24-25H2,1-5H3,(H,40,42)/t33-,34+,37?/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate?

tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate has a molecular weight of 602.79 g/mol, XLogP of 7.55, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 143117053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).