N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide

C31H42N2O8S — CID 5277584

IUPACN-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide
SMILESC=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H42N2O8S/c1-5-7-9-10-13-25(32-31(36)24-12-11-14-26(34)30(24)39-17-8-6-2)27(35)20-33(19-22(3)4)42(37,38)23-15-16-28-29(18-23)41-21-40-28/h5-6,11-12,14-16,18,22,25,27,34-35H,1-2,7-10,13,17,19-21H2,3-4H3,(H,32,36)/t25-,27+/m0/s1
InChIKeyPKFVXTQKCHTVBB-AHKZPQOWSA-N
MW602.75 g/mol
LogP4.63
Rot. Bonds18

About N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide

N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide (PubChem CID 5277584) has the molecular formula C31H42N2O8S and a molecular weight of 602.75 g/mol. Its IUPAC name is N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide
PubChem CID5277584
Molecular FormulaC31H42N2O8S
Molecular Weight602.75 g/mol
Exact Mass602.27
IUPAC NameN-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide
SMILESC=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H42N2O8S/c1-5-7-9-10-13-25(32-31(36)24-12-11-14-26(34)30(24)39-17-8-6-2)27(35)20-33(19-22(3)4)42(37,38)23-15-16-28-29(18-23)41-21-40-28/h5-6,11-12,14-16,18,22,25,27,34-35H,1-2,7-10,13,17,19-21H2,3-4H3,(H,32,36)/t25-,27+/m0/s1
InChIKeyPKFVXTQKCHTVBB-AHKZPQOWSA-N
XLogP4.63
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.75
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide?
The IUPAC name of N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide (CID 5277584) is N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide.
What is the SMILES notation for N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide?
The canonical SMILES for N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide is C=CCCCC[C@H](NC(=O)c1cccc(O)c1OCCC=C)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide?
The InChIKey is PKFVXTQKCHTVBB-AHKZPQOWSA-N. The full InChI is InChI=1S/C31H42N2O8S/c1-5-7-9-10-13-25(32-31(36)24-12-11-14-26(34)30(24)39-17-8-6-2)27(35)20-33(19-22(3)4)42(37,38)23-15-16-28-29(18-23)41-21-40-28/h5-6,11-12,14-16,18,22,25,27,34-35H,1-2,7-10,13,17,19-21H2,3-4H3,(H,32,36)/t25-,27+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide?
N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide has a molecular weight of 602.75 g/mol, XLogP of 4.63, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide is sourced from PubChem (CID 5277584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).