3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide

C29H30N2O7S2 — CID 15947392

IUPAC3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide
SMILESCOc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1
InChIInChI=1S/C29H30N2O7S2/c1-38-22-9-5-11-24(17-22)40(36,37)31(18-23-10-6-14-39-23)19-28(34)25(15-20-7-3-2-4-8-20)30-29(35)21-12-13-26(32)27(33)16-21/h2-14,16-17,25,28,32-34H,15,18-19H2,1H3,(H,30,35)/t25-,28+/m0/s1
InChIKeyVEWOLYUNGFMYJI-LBNVMWSVSA-N
MW582.70 g/mol
LogP3.76
Rot. Bonds12

About 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide

3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide (PubChem CID 15947392) has the molecular formula C29H30N2O7S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide
PubChem CID15947392
Molecular FormulaC29H30N2O7S2
Molecular Weight582.70 g/mol
Exact Mass582.15
IUPAC Name3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide
SMILESCOc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1
InChIInChI=1S/C29H30N2O7S2/c1-38-22-9-5-11-24(17-22)40(36,37)31(18-23-10-6-14-39-23)19-28(34)25(15-20-7-3-2-4-8-20)30-29(35)21-12-13-26(32)27(33)16-21/h2-14,16-17,25,28,32-34H,15,18-19H2,1H3,(H,30,35)/t25-,28+/m0/s1
InChIKeyVEWOLYUNGFMYJI-LBNVMWSVSA-N
XLogP3.76
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide (CID 15947392) is 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide is COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1.
What is the InChIKey of 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide?
The InChIKey is VEWOLYUNGFMYJI-LBNVMWSVSA-N. The full InChI is InChI=1S/C29H30N2O7S2/c1-38-22-9-5-11-24(17-22)40(36,37)31(18-23-10-6-14-39-23)19-28(34)25(15-20-7-3-2-4-8-20)30-29(35)21-12-13-26(32)27(33)16-21/h2-14,16-17,25,28,32-34H,15,18-19H2,1H3,(H,30,35)/t25-,28+/m0/s1.
What are the key properties of 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide?
3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide has a molecular weight of 582.70 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 15947392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).