methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate

C23H30N4O6S — CID 18055987

IUPACmethyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H30N4O6S/c1-6-15-8-7-9-16(12-15)19(20(29)25-13-18(28)32-5)27(11-10-24)21(30)17(14-34)26-22(31)33-23(2,3)4/h6-9,12,17,19,34H,1,11,13-14H2,2-5H3,(H,25,29)(H,26,31)
InChIKeySYUJEYCVRBELDB-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.84
Rot. Bonds10

About methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate (PubChem CID 18055987) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
PubChem CID18055987
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Namemethyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H30N4O6S/c1-6-15-8-7-9-16(12-15)19(20(29)25-13-18(28)32-5)27(11-10-24)21(30)17(14-34)26-22(31)33-23(2,3)4/h6-9,12,17,19,34H,1,11,13-14H2,2-5H3,(H,25,29)(H,26,31)
InChIKeySYUJEYCVRBELDB-UHFFFAOYSA-N
XLogP1.84
TPSA137.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18055702
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033174
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055405
ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
CID 18067386
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055884
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061675
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057117
tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044584
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056258
tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055883
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
CID 18056047
methyl 2-[[2-(3-ethenylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18048862

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate (CID 18055987) is methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate is C=Cc1cccc(C(C(=O)NCC(=O)OC)N(CC#N)C(=O)C(CS)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The InChIKey is SYUJEYCVRBELDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-6-15-8-7-9-16(12-15)19(20(29)25-13-18(28)32-5)27(11-10-24)21(30)17(14-34)26-22(31)33-23(2,3)4/h6-9,12,17,19,34H,1,11,13-14H2,2-5H3,(H,25,29)(H,26,31).
What are the key properties of methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate has a molecular weight of 490.58 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18055987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).