3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide

C29H37N3O7S — CID 164623737

IUPAC3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(O)c2)cn1
InChIInChI=1S/C29H37N3O7S/c1-20(2)18-32(40(37,38)23-11-14-29(39-3)30-17-23)19-27(35)24(15-21-7-5-4-6-8-21)31-28(36)13-10-22-9-12-25(33)26(34)16-22/h4-9,11-12,14,16-17,20,24,27,33-35H,10,13,15,18-19H2,1-3H3,(H,31,36)/t24-,27+/m0/s1
InChIKeyUZFODDCQUYWHOS-RPLLCQBOSA-N
MW571.70 g/mol
LogP2.87
Rot. Bonds14

About 3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide

3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide (PubChem CID 164623737) has the molecular formula C29H37N3O7S and a molecular weight of 571.70 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide
PubChem CID164623737
Molecular FormulaC29H37N3O7S
Molecular Weight571.70 g/mol
Exact Mass571.24
IUPAC Name3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(O)c2)cn1
InChIInChI=1S/C29H37N3O7S/c1-20(2)18-32(40(37,38)23-11-14-29(39-3)30-17-23)19-27(35)24(15-21-7-5-4-6-8-21)31-28(36)13-10-22-9-12-25(33)26(34)16-22/h4-9,11-12,14,16-17,20,24,27,33-35H,10,13,15,18-19H2,1-3H3,(H,31,36)/t24-,27+/m0/s1
InChIKeyUZFODDCQUYWHOS-RPLLCQBOSA-N
XLogP2.87
TPSA149.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 52.87
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-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide (CID 164623737) is 3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(O)c2)cn1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide?
The InChIKey is UZFODDCQUYWHOS-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H37N3O7S/c1-20(2)18-32(40(37,38)23-11-14-29(39-3)30-17-23)19-27(35)24(15-21-7-5-4-6-8-21)31-28(36)13-10-22-9-12-25(33)26(34)16-22/h4-9,11-12,14,16-17,20,24,27,33-35H,10,13,15,18-19H2,1-3H3,(H,31,36)/t24-,27+/m0/s1.
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide?
3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide has a molecular weight of 571.70 g/mol, XLogP of 2.87, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 164623737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).