tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate

C25H30N4O4S — CID 87848807

IUPACtert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)NCC(SCc2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C25H30N4O4S/c1-25(2,3)33-24(32)29-15-19-10-7-11-20(14-19)22(30)28-16-21(23(31)27-13-12-26)34-17-18-8-5-4-6-9-18/h4-11,14,21H,13,15-17H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyBDDGUAHPWCMFMH-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.38
Rot. Bonds10

About tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 87848807) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID87848807
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Nametert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C(=O)NCC(SCc2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C25H30N4O4S/c1-25(2,3)33-24(32)29-15-19-10-7-11-20(14-19)22(30)28-16-21(23(31)27-13-12-26)34-17-18-8-5-4-6-9-18/h4-11,14,21H,13,15-17H2,1-3H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyBDDGUAHPWCMFMH-UHFFFAOYSA-N
XLogP3.38
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 87848249
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 18421665
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate (CID 87848807) is tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(C(=O)NCC(SCc2ccccc2)C(=O)NCC#N)c1.
What is the InChIKey of tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is BDDGUAHPWCMFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-25(2,3)33-24(32)29-15-19-10-7-11-20(14-19)22(30)28-16-21(23(31)27-13-12-26)34-17-18-8-5-4-6-9-18/h4-11,14,21H,13,15-17H2,1-3H3,(H,27,31)(H,28,30)(H,29,32).
What are the key properties of tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 482.61 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 87848807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).