2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid

C47H61N3O10S2 — CID 175656675

IUPAC2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid
SMILESC=C(C)[C@@H]1C[C@@]2(CCCN(S(=O)(=O)C3CCN(C(=O)OCc4ccccc4)CC3)C2)[C@@H](CCCC)O[C@H]1c1cc(S(=O)(=O)N2CCc3ccccc3CC2)ccc1OCC(=O)O
InChIInChI=1S/C47H61N3O10S2/c1-4-5-16-43-47(23-11-24-50(33-47)61(54,55)38-21-25-48(26-22-38)46(53)59-31-35-12-7-6-8-13-35)30-41(34(2)3)45(60-43)40-29-39(17-18-42(40)58-32-44(51)52)62(56,57)49-27-19-36-14-9-10-15-37(36)20-28-49/h6-10,12-15,17-18,29,38,41,43,45H,2,4-5,11,16,19-28,30-33H2,1,3H3,(H,51,52)/t41-,43+,45-,47+/m0/s1
InChIKeyYEYHKNJBDFJQFA-IKCMENBDSA-N
MW892.15 g/mol
LogP7.37
Rot. Bonds14

About 2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid

2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid (PubChem CID 175656675) has the molecular formula C47H61N3O10S2 and a molecular weight of 892.15 g/mol. Its IUPAC name is 2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid
PubChem CID175656675
Molecular FormulaC47H61N3O10S2
Molecular Weight892.15 g/mol
Exact Mass891.38
IUPAC Name2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid
SMILESC=C(C)[C@@H]1C[C@@]2(CCCN(S(=O)(=O)C3CCN(C(=O)OCc4ccccc4)CC3)C2)[C@@H](CCCC)O[C@H]1c1cc(S(=O)(=O)N2CCc3ccccc3CC2)ccc1OCC(=O)O
InChIInChI=1S/C47H61N3O10S2/c1-4-5-16-43-47(23-11-24-50(33-47)61(54,55)38-21-25-48(26-22-38)46(53)59-31-35-12-7-6-8-13-35)30-41(34(2)3)45(60-43)40-29-39(17-18-42(40)58-32-44(51)52)62(56,57)49-27-19-36-14-9-10-15-37(36)20-28-49/h6-10,12-15,17-18,29,38,41,43,45H,2,4-5,11,16,19-28,30-33H2,1,3H3,(H,51,52)/t41-,43+,45-,47+/m0/s1
InChIKeyYEYHKNJBDFJQFA-IKCMENBDSA-N
XLogP7.37
TPSA160.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.15
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66653892
2-[2-[(2R,3S,5S,6R)-6-benzyl-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 175659000
2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-[(2R,3S,5S,6R)-5-[4-[methyl(3-phenylpropyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175659857
2-[2-[(2R,3S,5S,6R)-5-[4-[benzyl(methyl)sulfamoyl]phenyl]-6-(2-methylpropyl)-3-prop-1-en-2-yloxan-2-yl]-4-(4-benzylpiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 175658490
2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid
CID 136531151
2-[2-[(2R,3S,5S,6R)-6-butyl-5-[2-methoxy-5-[methyl(2-phenoxyethyl)sulfamoyl]phenyl]-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
CID 175655171
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073
benzyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 123455866
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799289
benzyl 4-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]piperidine-1-carboxylate
CID 118534996
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid (CID 175656675) is 2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid is C=C(C)[C@@H]1C[C@@]2(CCCN(S(=O)(=O)C3CCN(C(=O)OCc4ccccc4)CC3)C2)[C@@H](CCCC)O[C@H]1c1cc(S(=O)(=O)N2CCc3ccccc3CC2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid?
The InChIKey is YEYHKNJBDFJQFA-IKCMENBDSA-N. The full InChI is InChI=1S/C47H61N3O10S2/c1-4-5-16-43-47(23-11-24-50(33-47)61(54,55)38-21-25-48(26-22-38)46(53)59-31-35-12-7-6-8-13-35)30-41(34(2)3)45(60-43)40-29-39(17-18-42(40)58-32-44(51)52)62(56,57)49-27-19-36-14-9-10-15-37(36)20-28-49/h6-10,12-15,17-18,29,38,41,43,45H,2,4-5,11,16,19-28,30-33H2,1,3H3,(H,51,52)/t41-,43+,45-,47+/m0/s1.
What are the key properties of 2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid?
2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid has a molecular weight of 892.15 g/mol, XLogP of 7.37, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,3R,4S,6R)-1-butyl-8-(1-phenylmethoxycarbonylpiperidin-4-yl)sulfonyl-4-prop-1-en-2-yl-2-oxa-8-azaspiro[5.5]undecan-3-yl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)phenoxy]acetic acid is sourced from PubChem (CID 175656675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).