tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate

C32H41ClN2O4 — CID 91288082

IUPACtert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate
SMILESCC(CCc1ccc(NCc2cc(OCc3ccccc3)cc(C(C)(C)Cl)c2)c(O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H41ClN2O4/c1-22(35-30(37)39-31(2,3)4)12-13-23-14-15-28(29(36)18-23)34-20-25-16-26(32(5,6)33)19-27(17-25)38-21-24-10-8-7-9-11-24/h7-11,14-19,22,34,36H,12-13,20-21H2,1-6H3,(H,35,37)
InChIKeyRYTTYLRPUHLDON-UHFFFAOYSA-N
MW553.14 g/mol
LogP7.90
Rot. Bonds11

About tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate

tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate (PubChem CID 91288082) has the molecular formula C32H41ClN2O4 and a molecular weight of 553.14 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate
PubChem CID91288082
Molecular FormulaC32H41ClN2O4
Molecular Weight553.14 g/mol
Exact Mass552.28
IUPAC Nametert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate
SMILESCC(CCc1ccc(NCc2cc(OCc3ccccc3)cc(C(C)(C)Cl)c2)c(O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H41ClN2O4/c1-22(35-30(37)39-31(2,3)4)12-13-23-14-15-28(29(36)18-23)34-20-25-16-26(32(5,6)33)19-27(17-25)38-21-24-10-8-7-9-11-24/h7-11,14-19,22,34,36H,12-13,20-21H2,1-6H3,(H,35,37)
InChIKeyRYTTYLRPUHLDON-UHFFFAOYSA-N
XLogP7.90
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.14
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid
CID 68726457
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
tert-butyl N-[1-(4-phenylbutan-2-ylamino)propan-2-yl]carbamate
CID 107247631
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
(2S)-2-[[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-propan-2-ylcarbamoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 100987238
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809694
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate (CID 91288082) is tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate is CC(CCc1ccc(NCc2cc(OCc3ccccc3)cc(C(C)(C)Cl)c2)c(O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate?
The InChIKey is RYTTYLRPUHLDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN2O4/c1-22(35-30(37)39-31(2,3)4)12-13-23-14-15-28(29(36)18-23)34-20-25-16-26(32(5,6)33)19-27(17-25)38-21-24-10-8-7-9-11-24/h7-11,14-19,22,34,36H,12-13,20-21H2,1-6H3,(H,35,37).
What are the key properties of tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate?
tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate has a molecular weight of 553.14 g/mol, XLogP of 7.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[3-(2-chloropropan-2-yl)-5-phenylmethoxyphenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]carbamate is sourced from PubChem (CID 91288082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).