tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C27H35N3O4S — CID 18056159

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1C
InChIInChI=1S/C27H35N3O4S/c1-6-16-30(25(32)22(18-35)29-26(33)34-27(3,4)5)23(21-15-11-10-12-19(21)2)24(31)28-17-20-13-8-7-9-14-20/h6-15,22-23,35H,1,16-18H2,2-5H3,(H,28,31)(H,29,33)
InChIKeyBFTUSRNALOTUNC-UHFFFAOYSA-N
MW497.66 g/mol
LogP4.19
Rot. Bonds10

About tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056159) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056159
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1C
InChIInChI=1S/C27H35N3O4S/c1-6-16-30(25(32)22(18-35)29-26(33)34-27(3,4)5)23(21-15-11-10-12-19(21)2)24(31)28-17-20-13-8-7-9-14-20/h6-15,22-23,35H,1,16-18H2,2-5H3,(H,28,31)(H,29,33)
InChIKeyBFTUSRNALOTUNC-UHFFFAOYSA-N
XLogP4.19
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056155
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059294
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213646
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18033365
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056139
methyl 2-[[2-(2,3-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]acetate
CID 18213839
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055274
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
CID 18056316
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056099
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18055312
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045329
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056159) is tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is BFTUSRNALOTUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-6-16-30(25(32)22(18-35)29-26(33)34-27(3,4)5)23(21-15-11-10-12-19(21)2)24(31)28-17-20-13-8-7-9-14-20/h6-15,22-23,35H,1,16-18H2,2-5H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 497.66 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).