methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate

C33H42Cl2N4O6S — CID 167290766

IUPACmethyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1cc(Cl)sc1Cl)C(=O)Nc1cccn(CC(=O)NC23CC(CC(C)(C)C2)CC(C)(C)C3)c1=O
InChIInChI=1S/C33H42Cl2N4O6S/c1-31(2)14-20-15-32(3,4)19-33(16-20,18-31)38-25(40)17-39-12-8-10-23(30(39)44)37-29(43)22(9-6-7-11-26(41)45-5)36-28(42)21-13-24(34)46-27(21)35/h7-8,10-13,20,22H,6,9,14-19H2,1-5H3,(H,36,42)(H,37,43)(H,38,40)/b11-7+/t20?,22-,33?/m0/s1
InChIKeyQGKUMTHBGRDJCN-MFESZCDGSA-N
MW693.69 g/mol
LogP5.96
Rot. Bonds11

About methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate

methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate (PubChem CID 167290766) has the molecular formula C33H42Cl2N4O6S and a molecular weight of 693.69 g/mol. Its IUPAC name is methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate
PubChem CID167290766
Molecular FormulaC33H42Cl2N4O6S
Molecular Weight693.69 g/mol
Exact Mass692.22
IUPAC Namemethyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1cc(Cl)sc1Cl)C(=O)Nc1cccn(CC(=O)NC23CC(CC(C)(C)C2)CC(C)(C)C3)c1=O
InChIInChI=1S/C33H42Cl2N4O6S/c1-31(2)14-20-15-32(3,4)19-33(16-20,18-31)38-25(40)17-39-12-8-10-23(30(39)44)37-29(43)22(9-6-7-11-26(41)45-5)36-28(42)21-13-24(34)46-27(21)35/h7-8,10-13,20,22H,6,9,14-19H2,1-5H3,(H,36,42)(H,37,43)(H,38,40)/b11-7+/t20?,22-,33?/m0/s1
InChIKeyQGKUMTHBGRDJCN-MFESZCDGSA-N
XLogP5.96
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.69
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E,6S)-7-[[1-[2-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate
CID 167290343
methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate
CID 166455219
methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
CID 167290300
(E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide
CID 167290307
propan-2-yl (E,6S)-7-[[1-[2-(1-bicyclo[2.1.1]hexanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(2H-triazole-4-carbonylamino)hept-2-enoate
CID 166454902
methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
CID 166455183
methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
CID 123514629
N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide
CID 170188454
methyl (E,6S)-7-[[1-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
CID 166454884
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate
CID 166455194
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate
CID 167290322
methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate
CID 167290722

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?
The IUPAC name of methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate (CID 167290766) is methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate.
What is the SMILES notation for methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?
The canonical SMILES for methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1cc(Cl)sc1Cl)C(=O)Nc1cccn(CC(=O)NC23CC(CC(C)(C)C2)CC(C)(C)C3)c1=O.
What is the InChIKey of methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?
The InChIKey is QGKUMTHBGRDJCN-MFESZCDGSA-N. The full InChI is InChI=1S/C33H42Cl2N4O6S/c1-31(2)14-20-15-32(3,4)19-33(16-20,18-31)38-25(40)17-39-12-8-10-23(30(39)44)37-29(43)22(9-6-7-11-26(41)45-5)36-28(42)21-13-24(34)46-27(21)35/h7-8,10-13,20,22H,6,9,14-19H2,1-5H3,(H,36,42)(H,37,43)(H,38,40)/b11-7+/t20?,22-,33?/m0/s1.
What are the key properties of methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?
methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate has a molecular weight of 693.69 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate is sourced from PubChem (CID 167290766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).