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

C30H42N2O7S — CID 5277576

IUPAC3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-prop-2-enoxybenzamide
SMILESC=CCCCC[C@H](NC(=O)c1cccc(O)c1OCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H42N2O7S/c1-6-8-9-10-13-26(31-30(35)25-12-11-14-27(33)29(25)39-19-7-2)28(34)21-32(20-22(3)4)40(36,37)24-17-15-23(38-5)16-18-24/h6-7,11-12,14-18,22,26,28,33-34H,1-2,8-10,13,19-21H2,3-5H3,(H,31,35)/t26-,28+/m0/s1
InChIKeyDYNLMGDLTIKXHD-XTEPFMGCSA-N
MW574.74 g/mol
LogP4.52
Rot. Bonds18

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

3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-prop-2-enoxybenzamide (PubChem CID 5277576) has the molecular formula C30H42N2O7S and a molecular weight of 574.74 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-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-prop-2-enoxybenzamide
PubChem CID5277576
Molecular FormulaC30H42N2O7S
Molecular Weight574.74 g/mol
Exact Mass574.27
IUPAC Name3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-prop-2-enoxybenzamide
SMILESC=CCCCC[C@H](NC(=O)c1cccc(O)c1OCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H42N2O7S/c1-6-8-9-10-13-26(31-30(35)25-12-11-14-27(33)29(25)39-19-7-2)28(34)21-32(20-22(3)4)40(36,37)24-17-15-23(38-5)16-18-24/h6-7,11-12,14-18,22,26,28,33-34H,1-2,8-10,13,19-21H2,3-5H3,(H,31,35)/t26-,28+/m0/s1
InChIKeyDYNLMGDLTIKXHD-XTEPFMGCSA-N
XLogP4.52
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.74
LogP ≤ 54.52
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-prop-2-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-prop-2-enoxybenzamide (CID 5277576) is 3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-prop-2-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-prop-2-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-prop-2-enoxybenzamide is C=CCCCC[C@H](NC(=O)c1cccc(O)c1OCC=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-prop-2-enoxybenzamide?
The InChIKey is DYNLMGDLTIKXHD-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H42N2O7S/c1-6-8-9-10-13-26(31-30(35)25-12-11-14-27(33)29(25)39-19-7-2)28(34)21-32(20-22(3)4)40(36,37)24-17-15-23(38-5)16-18-24/h6-7,11-12,14-18,22,26,28,33-34H,1-2,8-10,13,19-21H2,3-5H3,(H,31,35)/t26-,28+/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-prop-2-enoxybenzamide?
3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-prop-2-enoxybenzamide has a molecular weight of 574.74 g/mol, XLogP of 4.52, 18 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-prop-2-enoxybenzamide is sourced from PubChem (CID 5277576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).