(E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid

C28H37N3O5S — CID 130320618

IUPAC(E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(N(CC(C)C)C2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C28H37N3O5S/c1-5-21(17-27(32)33)22-8-11-26(31(18-19(2)3)24-12-14-37(35,36)15-13-24)25(16-22)30-28(34)29-23-9-6-20(4)7-10-23/h6-11,16-17,19,24H,5,12-15,18H2,1-4H3,(H,32,33)(H2,29,30,34)/b21-17+
InChIKeyBGEUUWUGCXDPRL-HEHNFIMWSA-N
MW527.69 g/mol
LogP5.56
Rot. Bonds9

About (E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid

(E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid (PubChem CID 130320618) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is (E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
PubChem CID130320618
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC Name(E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(N(CC(C)C)C2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C28H37N3O5S/c1-5-21(17-27(32)33)22-8-11-26(31(18-19(2)3)24-12-14-37(35,36)15-13-24)25(16-22)30-28(34)29-23-9-6-20(4)7-10-23/h6-11,16-17,19,24H,5,12-15,18H2,1-4H3,(H,32,33)(H2,29,30,34)/b21-17+
InChIKeyBGEUUWUGCXDPRL-HEHNFIMWSA-N
XLogP5.56
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
CID 122586496
(E)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
CID 146430883
1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
CID 130409660
3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid
CID 122586273
(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid
CID 130331297
2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 130331119
1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid
CID 149028611
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122586600
methyl 1-[3-[(4-chlorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
CID 150375215

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid (CID 130320618) is (E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid is CC/C(=C\C(=O)O)c1ccc(N(CC(C)C)C2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of (E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid?
The InChIKey is BGEUUWUGCXDPRL-HEHNFIMWSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-5-21(17-27(32)33)22-8-11-26(31(18-19(2)3)24-12-14-37(35,36)15-13-24)25(16-22)30-28(34)29-23-9-6-20(4)7-10-23/h6-11,16-17,19,24H,5,12-15,18H2,1-4H3,(H,32,33)(H2,29,30,34)/b21-17+.
What are the key properties of (E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid?
(E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid has a molecular weight of 527.69 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid is sourced from PubChem (CID 130320618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).