methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate

C30H29Cl2N3O6S — CID 58984971

IUPACmethyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
SMILESCCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)OC)s1
InChIInChI=1S/C30H29Cl2N3O6S/c1-3-40-25-10-11-35(28(25)30-33-15-18(42-30)8-9-27(37)39-2)26(36)13-17-12-22(32)23(14-21(17)31)34-29(38)20-16-41-24-7-5-4-6-19(20)24/h4-7,12,14-16,25,28H,3,8-11,13H2,1-2H3,(H,34,38)/t25-,28-/m0/s1
InChIKeyXWDRTJSBPQPXEC-LSYYVWMOSA-N
MW630.55 g/mol
LogP6.48
Rot. Bonds10

About methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 58984971) has the molecular formula C30H29Cl2N3O6S and a molecular weight of 630.55 g/mol. Its IUPAC name is methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
PubChem CID58984971
Molecular FormulaC30H29Cl2N3O6S
Molecular Weight630.55 g/mol
Exact Mass629.12
IUPAC Namemethyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
SMILESCCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)OC)s1
InChIInChI=1S/C30H29Cl2N3O6S/c1-3-40-25-10-11-35(28(25)30-33-15-18(42-30)8-9-27(37)39-2)26(36)13-17-12-22(32)23(14-21(17)31)34-29(38)20-16-41-24-7-5-4-6-19(20)24/h4-7,12,14-16,25,28H,3,8-11,13H2,1-2H3,(H,34,38)/t25-,28-/m0/s1
InChIKeyXWDRTJSBPQPXEC-LSYYVWMOSA-N
XLogP6.48
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (CID 58984971) is methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)OC)s1.
What is the InChIKey of methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is XWDRTJSBPQPXEC-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H29Cl2N3O6S/c1-3-40-25-10-11-35(28(25)30-33-15-18(42-30)8-9-27(37)39-2)26(36)13-17-12-22(32)23(14-21(17)31)34-29(38)20-16-41-24-7-5-4-6-19(20)24/h4-7,12,14-16,25,28H,3,8-11,13H2,1-2H3,(H,34,38)/t25-,28-/m0/s1.
What are the key properties of methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 630.55 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 58984971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).