methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate

C23H28Cl2N2O4S — CID 70338693

IUPACmethyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N(C)C(=O)C1CCN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)CC1
InChIInChI=1S/C23H28Cl2N2O4S/c1-5-6-17(23(30)31-3)26(2)22(29)16-11-13-27(14-12-16)19(28)10-8-15-7-9-18(32-4)21(25)20(15)24/h5,7-10,16-17H,1,6,11-14H2,2-4H3/b10-8+/t17-/m0/s1
InChIKeyCFPRRGJIZCLMMO-VMSUTVGLSA-N
MW499.46 g/mol
LogP4.54
Rot. Bonds8

About methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate

methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate (PubChem CID 70338693) has the molecular formula C23H28Cl2N2O4S and a molecular weight of 499.46 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate
PubChem CID70338693
Molecular FormulaC23H28Cl2N2O4S
Molecular Weight499.46 g/mol
Exact Mass498.11
IUPAC Namemethyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)N(C)C(=O)C1CCN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)CC1
InChIInChI=1S/C23H28Cl2N2O4S/c1-5-6-17(23(30)31-3)26(2)22(29)16-11-13-27(14-12-16)19(28)10-8-15-7-9-18(32-4)21(25)20(15)24/h5,7-10,16-17H,1,6,11-14H2,2-4H3/b10-8+/t17-/m0/s1
InChIKeyCFPRRGJIZCLMMO-VMSUTVGLSA-N
XLogP4.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate
CID 143005537
1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide
CID 163473563
methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate
CID 91438921
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 11655826
methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 75535942
methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 70339232
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 11649416
(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 59990449
2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11697646
(E)-3-[2,3-dichloro-4-[2,3-dichloro-4-[(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 139989645
methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate
CID 70339210
(2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70338525

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate (CID 70338693) is methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate is C=CC[C@@H](C(=O)OC)N(C)C(=O)C1CCN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)CC1.
What is the InChIKey of methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate?
The InChIKey is CFPRRGJIZCLMMO-VMSUTVGLSA-N. The full InChI is InChI=1S/C23H28Cl2N2O4S/c1-5-6-17(23(30)31-3)26(2)22(29)16-11-13-27(14-12-16)19(28)10-8-15-7-9-18(32-4)21(25)20(15)24/h5,7-10,16-17H,1,6,11-14H2,2-4H3/b10-8+/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate?
methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate has a molecular weight of 499.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate is sourced from PubChem (CID 70338693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).