tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

C38H56ClN3O6 — CID 70287561

IUPACtert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
SMILESCCCC[C@@H](CN(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(O)cc1)N[C@H](/C=C\c1ccc(Cl)cc1)CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H56ClN3O6/c1-10-11-12-31(41-35(45)47-37(4,5)6)25-42(36(46)48-38(7,8)9)34(44)33(24-28-16-21-32(43)22-17-28)40-30(23-26(2)3)20-15-27-13-18-29(39)19-14-27/h13-22,26,30-31,33,40,43H,10-12,23-25H2,1-9H3,(H,41,45)/b20-15-/t30-,31+,33+/m1/s1
InChIKeyRQAFSTNTOIVAQH-UHVOKMHSSA-N
MW686.33 g/mol
LogP8.52
Rot. Bonds15

About tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate

tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (PubChem CID 70287561) has the molecular formula C38H56ClN3O6 and a molecular weight of 686.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
PubChem CID70287561
Molecular FormulaC38H56ClN3O6
Molecular Weight686.33 g/mol
Exact Mass685.39
IUPAC Nametert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
SMILESCCCC[C@@H](CN(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(O)cc1)N[C@H](/C=C\c1ccc(Cl)cc1)CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H56ClN3O6/c1-10-11-12-31(41-35(45)47-37(4,5)6)25-42(36(46)48-38(7,8)9)34(44)33(24-28-16-21-32(43)22-17-28)40-30(23-26(2)3)20-15-27-13-18-29(39)19-14-27/h13-22,26,30-31,33,40,43H,10-12,23-25H2,1-9H3,(H,41,45)/b20-15-/t30-,31+,33+/m1/s1
InChIKeyRQAFSTNTOIVAQH-UHVOKMHSSA-N
XLogP8.52
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.33
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18210858
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211727
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211771
5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123323847
tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352945
tert-butyl N-[(Z)-1-(4-hydroxyphenyl)non-3-en-2-yl]carbamate
CID 147005725
tert-butyl 2-[[2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18048815
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18067617
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211626

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate (CID 70287561) is tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is CCCC[C@@H](CN(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccc(O)cc1)N[C@H](/C=C\c1ccc(Cl)cc1)CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
The InChIKey is RQAFSTNTOIVAQH-UHVOKMHSSA-N. The full InChI is InChI=1S/C38H56ClN3O6/c1-10-11-12-31(41-35(45)47-37(4,5)6)25-42(36(46)48-38(7,8)9)34(44)33(24-28-16-21-32(43)22-17-28)40-30(23-26(2)3)20-15-27-13-18-29(39)19-14-27/h13-22,26,30-31,33,40,43H,10-12,23-25H2,1-9H3,(H,41,45)/b20-15-/t30-,31+,33+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate?
tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate has a molecular weight of 686.33 g/mol, XLogP of 8.52, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[(Z,3S)-1-(4-chlorophenyl)-5-methylhex-1-en-3-yl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 70287561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).