ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate

C32H33NO11S — CID 99693639

IUPACethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C32H33NO11S/c1-6-40-32(39)27-25(24-14-12-23(13-15-24)22-10-8-7-9-11-22)17-45-31(27)33-30(38)29(44-21(5)37)28(43-20(4)36)26(42-19(3)35)16-41-18(2)34/h7-15,17,26,28-29H,6,16H2,1-5H3,(H,33,38)/t26-,28+,29+/m0/s1
InChIKeyLXKFWDNLLKDWAS-WIIGKZCBSA-N
MW639.68 g/mol
LogP4.56
Rot. Bonds13

About ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate

ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate (PubChem CID 99693639) has the molecular formula C32H33NO11S and a molecular weight of 639.68 g/mol. Its IUPAC name is ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate
PubChem CID99693639
Molecular FormulaC32H33NO11S
Molecular Weight639.68 g/mol
Exact Mass639.18
IUPAC Nameethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C32H33NO11S/c1-6-40-32(39)27-25(24-14-12-23(13-15-24)22-10-8-7-9-11-22)17-45-31(27)33-30(38)29(44-21(5)37)28(43-20(4)36)26(42-19(3)35)16-41-18(2)34/h7-15,17,26,28-29H,6,16H2,1-5H3,(H,33,38)/t26-,28+,29+/m0/s1
InChIKeyLXKFWDNLLKDWAS-WIIGKZCBSA-N
XLogP4.56
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate (CID 99693639) is ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate?
The InChIKey is LXKFWDNLLKDWAS-WIIGKZCBSA-N. The full InChI is InChI=1S/C32H33NO11S/c1-6-40-32(39)27-25(24-14-12-23(13-15-24)22-10-8-7-9-11-22)17-45-31(27)33-30(38)29(44-21(5)37)28(43-20(4)36)26(42-19(3)35)16-41-18(2)34/h7-15,17,26,28-29H,6,16H2,1-5H3,(H,33,38)/t26-,28+,29+/m0/s1.
What are the key properties of ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate has a molecular weight of 639.68 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 99693639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).