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

C30H39N3O7S — CID 164612982

IUPAC3-(4-hydroxy-3-methoxyphenyl)-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(OC)c2)cn1
InChIInChI=1S/C30H39N3O7S/c1-21(2)19-33(41(37,38)24-12-15-30(40-4)31-18-24)20-27(35)25(16-22-8-6-5-7-9-22)32-29(36)14-11-23-10-13-26(34)28(17-23)39-3/h5-10,12-13,15,17-18,21,25,27,34-35H,11,14,16,19-20H2,1-4H3,(H,32,36)/t25-,27+/m0/s1
InChIKeyTYTLIFJNIMETBZ-AHKZPQOWSA-N
MW585.72 g/mol
LogP3.17
Rot. Bonds15

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

3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide (PubChem CID 164612982) has the molecular formula C30H39N3O7S and a molecular weight of 585.72 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide
PubChem CID164612982
Molecular FormulaC30H39N3O7S
Molecular Weight585.72 g/mol
Exact Mass585.25
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)-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(OC)c2)cn1
InChIInChI=1S/C30H39N3O7S/c1-21(2)19-33(41(37,38)24-12-15-30(40-4)31-18-24)20-27(35)25(16-22-8-6-5-7-9-22)32-29(36)14-11-23-10-13-26(34)28(17-23)39-3/h5-10,12-13,15,17-18,21,25,27,34-35H,11,14,16,19-20H2,1-4H3,(H,32,36)/t25-,27+/m0/s1
InChIKeyTYTLIFJNIMETBZ-AHKZPQOWSA-N
XLogP3.17
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.72
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide (CID 164612982) is 3-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)-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(OC)c2)cn1.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide?
The InChIKey is TYTLIFJNIMETBZ-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H39N3O7S/c1-21(2)19-33(41(37,38)24-12-15-30(40-4)31-18-24)20-27(35)25(16-22-8-6-5-7-9-22)32-29(36)14-11-23-10-13-26(34)28(17-23)39-3/h5-10,12-13,15,17-18,21,25,27,34-35H,11,14,16,19-20H2,1-4H3,(H,32,36)/t25-,27+/m0/s1.
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide?
3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide has a molecular weight of 585.72 g/mol, XLogP of 3.17, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(6-methoxy-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 164612982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).