tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate

C30H35N5O6S — CID 142918268

IUPACtert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@](Cc1cccc(C#N)c1)(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NCc1ccc(C#N)s1
InChIInChI=1S/C30H35N5O6S/c1-28(2,3)40-25(37)12-13-30(35-27(39)41-29(4,5)6,15-20-8-7-9-21(14-20)16-31)26(38)34-19-24(36)33-18-23-11-10-22(17-32)42-23/h7-14H,15,18-19H2,1-6H3,(H,33,36)(H,34,38)(H,35,39)/b13-12+/t30-/m1/s1
InChIKeySWAXYXUKQGTVFX-SHPZBJSMSA-N
MW593.71 g/mol
LogP3.63
Rot. Bonds10

About tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate

tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate (PubChem CID 142918268) has the molecular formula C30H35N5O6S and a molecular weight of 593.71 g/mol. Its IUPAC name is tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate
PubChem CID142918268
Molecular FormulaC30H35N5O6S
Molecular Weight593.71 g/mol
Exact Mass593.23
IUPAC Nametert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/[C@](Cc1cccc(C#N)c1)(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NCc1ccc(C#N)s1
InChIInChI=1S/C30H35N5O6S/c1-28(2,3)40-25(37)12-13-30(35-27(39)41-29(4,5)6,15-20-8-7-9-21(14-20)16-31)26(38)34-19-24(36)33-18-23-11-10-22(17-32)42-23/h7-14H,15,18-19H2,1-6H3,(H,33,36)(H,34,38)(H,35,39)/b13-12+/t30-/m1/s1
InChIKeySWAXYXUKQGTVFX-SHPZBJSMSA-N
XLogP3.63
TPSA170.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 21019809
tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate
CID 115978305
3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid
CID 67712156
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
N-tert-butyl-2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383170
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
tert-butyl N-[2-[[3-(hydroxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate
CID 56826930
tert-butyl 2-(5-cyanothiophen-2-yl)acetate
CID 18506730
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103921714
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate?
The IUPAC name of tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate (CID 142918268) is tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate.
What is the SMILES notation for tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate?
The canonical SMILES for tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate is CC(C)(C)OC(=O)/C=C/[C@](Cc1cccc(C#N)c1)(NC(=O)OC(C)(C)C)C(=O)NCC(=O)NCc1ccc(C#N)s1.
What is the InChIKey of tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate?
The InChIKey is SWAXYXUKQGTVFX-SHPZBJSMSA-N. The full InChI is InChI=1S/C30H35N5O6S/c1-28(2,3)40-25(37)12-13-30(35-27(39)41-29(4,5)6,15-20-8-7-9-21(14-20)16-31)26(38)34-19-24(36)33-18-23-11-10-22(17-32)42-23/h7-14H,15,18-19H2,1-6H3,(H,33,36)(H,34,38)(H,35,39)/b13-12+/t30-/m1/s1.
What are the key properties of tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate?
tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate has a molecular weight of 593.71 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4S)-4-[(3-cyanophenyl)methyl]-5-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-2-enoate is sourced from PubChem (CID 142918268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).