tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate

C26H35N3O3S — CID 142011984

IUPACtert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(SN(CCC#N)CC(C)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35N3O3S/c1-20(19-29(17-9-16-27)33-23-14-12-22(31-5)13-15-23)24(18-21-10-7-6-8-11-21)28-25(30)32-26(2,3)4/h6-8,10-15,20,24H,9,17-19H2,1-5H3,(H,28,30)
InChIKeyDGHVDZZYDWSCQC-UHFFFAOYSA-N
MW469.65 g/mol
LogP5.69
Rot. Bonds11

About tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate

tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate (PubChem CID 142011984) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate
PubChem CID142011984
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Nametert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(SN(CCC#N)CC(C)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35N3O3S/c1-20(19-29(17-9-16-27)33-23-14-12-22(31-5)13-15-23)24(18-21-10-7-6-8-11-21)28-25(30)32-26(2,3)4/h6-8,10-15,20,24H,9,17-19H2,1-5H3,(H,28,30)
InChIKeyDGHVDZZYDWSCQC-UHFFFAOYSA-N
XLogP5.69
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973763
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 159834241
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973941
tert-butyl N-[1-cyano-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 135255227
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(E)-2-methylpropylideneamino]amino]-1-phenylbutan-2-yl]carbamate
CID 59787871
tert-butyl N-[(2S)-4-[(cyclopentylideneamino)-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090622
tert-butyl N-[4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate
CID 90770515

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate (CID 142011984) is tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate is COc1ccc(SN(CCC#N)CC(C)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate?
The InChIKey is DGHVDZZYDWSCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-20(19-29(17-9-16-27)33-23-14-12-22(31-5)13-15-23)24(18-21-10-7-6-8-11-21)28-25(30)32-26(2,3)4/h6-8,10-15,20,24H,9,17-19H2,1-5H3,(H,28,30).
What are the key properties of tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate has a molecular weight of 469.65 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-methyl-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 142011984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).