2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid

C37H53ClN2O7S — CID 175662330

IUPAC2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
SMILESC=C(C)[C@@H]1CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3OCCCN)CC2)[C@@H](CCCC)O[C@H]1c1c(C)cc(C(C)C)cc1OCC(=O)O
InChIInChI=1S/C37H53ClN2O7S/c1-7-8-10-33-37(13-16-40(17-14-37)48(43,44)32-21-28(38)11-12-30(32)45-18-9-15-39)22-29(25(4)5)36(47-33)35-26(6)19-27(24(2)3)20-31(35)46-23-34(41)42/h11-12,19-21,24,29,33,36H,4,7-10,13-18,22-23,39H2,1-3,5-6H3,(H,41,42)/t29-,33+,36+/m0/s1
InChIKeyIELKMERHWYKRHC-KWXIQPERSA-N
MW705.36 g/mol
LogP7.65
Rot. Bonds15

About 2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid

2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid (PubChem CID 175662330) has the molecular formula C37H53ClN2O7S and a molecular weight of 705.36 g/mol. Its IUPAC name is 2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
PubChem CID175662330
Molecular FormulaC37H53ClN2O7S
Molecular Weight705.36 g/mol
Exact Mass704.33
IUPAC Name2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
SMILESC=C(C)[C@@H]1CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3OCCCN)CC2)[C@@H](CCCC)O[C@H]1c1c(C)cc(C(C)C)cc1OCC(=O)O
InChIInChI=1S/C37H53ClN2O7S/c1-7-8-10-33-37(13-16-40(17-14-37)48(43,44)32-21-28(38)11-12-30(32)45-18-9-15-39)22-29(25(4)5)36(47-33)35-26(6)19-27(24(2)3)20-31(35)46-23-34(41)42/h11-12,19-21,24,29,33,36H,4,7-10,13-18,22-23,39H2,1-3,5-6H3,(H,41,42)/t29-,33+,36+/m0/s1
InChIKeyIELKMERHWYKRHC-KWXIQPERSA-N
XLogP7.65
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.36
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-[(3S,4R)-9-[4-(4-chloro-3-cyanophenyl)phenyl]sulfonyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
CID 175657987
2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
CID 175659086
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
1-(5-chloro-2-propoxyphenyl)sulfonylpiperidine
CID 27243935
methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 129479758
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 30147306
2-[4-chloro-2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-propan-2-yl-3-prop-1-en-2-yloxan-2-yl]-5-methylphenoxy]acetic acid
CID 175657571
N-(4-butylphenyl)-2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 92647774
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(1S)-1-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 28551537
N-[1-(3-bromophenyl)ethyl]-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873121
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 7248375
N-(4-acetamidophenyl)-2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 92647741

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid (CID 175662330) is 2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid is C=C(C)[C@@H]1CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3OCCCN)CC2)[C@@H](CCCC)O[C@H]1c1c(C)cc(C(C)C)cc1OCC(=O)O.
What is the InChIKey of 2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
The InChIKey is IELKMERHWYKRHC-KWXIQPERSA-N. The full InChI is InChI=1S/C37H53ClN2O7S/c1-7-8-10-33-37(13-16-40(17-14-37)48(43,44)32-21-28(38)11-12-30(32)45-18-9-15-39)22-29(25(4)5)36(47-33)35-26(6)19-27(24(2)3)20-31(35)46-23-34(41)42/h11-12,19-21,24,29,33,36H,4,7-10,13-18,22-23,39H2,1-3,5-6H3,(H,41,42)/t29-,33+,36+/m0/s1.
What are the key properties of 2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?
2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid has a molecular weight of 705.36 g/mol, XLogP of 7.65, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,3R,4S)-9-[2-(3-aminopropoxy)-5-chlorophenyl]sulfonyl-1-butyl-4-prop-1-en-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid is sourced from PubChem (CID 175662330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).