tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate

C27H38F2N2O3S — CID 58591395

IUPACtert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate
SMILESCCc1cc(C2(NC[C@@H](O)[C@@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)CCCCC2)cs1
InChIInChI=1S/C27H38F2N2O3S/c1-5-22-14-19(17-35-22)27(9-7-6-8-10-27)30-16-24(32)23(31-25(33)34-26(2,3)4)13-18-11-20(28)15-21(29)12-18/h11-12,14-15,17,23-24,30,32H,5-10,13,16H2,1-4H3,(H,31,33)/t23-,24-/m1/s1
InChIKeyWWLVIPDRMCCVQI-DNQXCXABSA-N
MW508.68 g/mol
LogP5.83
Rot. Bonds9

About tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 58591395) has the molecular formula C27H38F2N2O3S and a molecular weight of 508.68 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate
PubChem CID58591395
Molecular FormulaC27H38F2N2O3S
Molecular Weight508.68 g/mol
Exact Mass508.26
IUPAC Nametert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate
SMILESCCc1cc(C2(NC[C@@H](O)[C@@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)CCCCC2)cs1
InChIInChI=1S/C27H38F2N2O3S/c1-5-22-14-19(17-35-22)27(9-7-6-8-10-27)30-16-24(32)23(31-25(33)34-26(2,3)4)13-18-11-20(28)15-21(29)12-18/h11-12,14-15,17,23-24,30,32H,5-10,13,16H2,1-4H3,(H,31,33)/t23-,24-/m1/s1
InChIKeyWWLVIPDRMCCVQI-DNQXCXABSA-N
XLogP5.83
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate (CID 58591395) is tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate is CCc1cc(C2(NC[C@@H](O)[C@@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)CCCCC2)cs1.
What is the InChIKey of tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate?
The InChIKey is WWLVIPDRMCCVQI-DNQXCXABSA-N. The full InChI is InChI=1S/C27H38F2N2O3S/c1-5-22-14-19(17-35-22)27(9-7-6-8-10-27)30-16-24(32)23(31-25(33)34-26(2,3)4)13-18-11-20(28)15-21(29)12-18/h11-12,14-15,17,23-24,30,32H,5-10,13,16H2,1-4H3,(H,31,33)/t23-,24-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 508.68 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 58591395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).