3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide

C32H46N2O7S — CID 5277582

IUPAC3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide
SMILESC=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H46N2O7S/c1-6-8-10-11-15-28(33-32(37)27-14-13-16-29(35)31(27)41-21-12-9-7-2)30(36)23-34(22-24(3)4)42(38,39)26-19-17-25(40-5)18-20-26/h6-7,13-14,16-20,24,28,30,35-36H,1-2,8-12,15,21-23H2,3-5H3,(H,33,37)/t28-,30+/m0/s1
InChIKeyPZQYHDLWEHJYEA-MFMCTBQISA-N
MW602.79 g/mol
LogP5.30
Rot. Bonds20

About 3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide

3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide (PubChem CID 5277582) has the molecular formula C32H46N2O7S and a molecular weight of 602.79 g/mol. Its IUPAC name is 3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide
PubChem CID5277582
Molecular FormulaC32H46N2O7S
Molecular Weight602.79 g/mol
Exact Mass602.30
IUPAC Name3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide
SMILESC=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C32H46N2O7S/c1-6-8-10-11-15-28(33-32(37)27-14-13-16-29(35)31(27)41-21-12-9-7-2)30(36)23-34(22-24(3)4)42(38,39)26-19-17-25(40-5)18-20-26/h6-7,13-14,16-20,24,28,30,35-36H,1-2,8-12,15,21-23H2,3-5H3,(H,33,37)/t28-,30+/m0/s1
InChIKeyPZQYHDLWEHJYEA-MFMCTBQISA-N
XLogP5.30
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.79
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide?
The IUPAC name of 3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide (CID 5277582) is 3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide.
What is the SMILES notation for 3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide?
The canonical SMILES for 3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide is C=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide?
The InChIKey is PZQYHDLWEHJYEA-MFMCTBQISA-N. The full InChI is InChI=1S/C32H46N2O7S/c1-6-8-10-11-15-28(33-32(37)27-14-13-16-29(35)31(27)41-21-12-9-7-2)30(36)23-34(22-24(3)4)42(38,39)26-19-17-25(40-5)18-20-26/h6-7,13-14,16-20,24,28,30,35-36H,1-2,8-12,15,21-23H2,3-5H3,(H,33,37)/t28-,30+/m0/s1.
What are the key properties of 3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide?
3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide has a molecular weight of 602.79 g/mol, XLogP of 5.30, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide is sourced from PubChem (CID 5277582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).