1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol

C38H49N3O9S2 — CID 139509442

IUPAC1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
SMILESCCOc1ccc(-c2ccc(C3(N)CC3)cc2)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](NCC(O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2
InChIInChI=1S/C38H49N3O9S2/c1-2-48-34-11-8-28(27-6-9-29(10-7-27)38(39)14-15-38)20-35(34)52(46,47)41-18-16-36(17-19-41)22-30(24-50-36)40-23-31(43)25-49-32-4-3-5-33(21-32)51(44,45)37(26-42)12-13-37/h3-11,20-21,30-31,40,42-43H,2,12-19,22-26,39H2,1H3/t30-,31?/m0/s1
InChIKeyWSBJIGUPFIWVPN-FSRLHOSWSA-N
MW755.96 g/mol
LogP3.34
Rot. Bonds15

About 1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol

1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol (PubChem CID 139509442) has the molecular formula C38H49N3O9S2 and a molecular weight of 755.96 g/mol. Its IUPAC name is 1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
PubChem CID139509442
Molecular FormulaC38H49N3O9S2
Molecular Weight755.96 g/mol
Exact Mass755.29
IUPAC Name1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
SMILESCCOc1ccc(-c2ccc(C3(N)CC3)cc2)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](NCC(O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2
InChIInChI=1S/C38H49N3O9S2/c1-2-48-34-11-8-28(27-6-9-29(10-7-27)38(39)14-15-38)20-35(34)52(46,47)41-18-16-36(17-19-41)22-30(24-50-36)40-23-31(43)25-49-32-4-3-5-33(21-32)51(44,45)37(26-42)12-13-37/h3-11,20-21,30-31,40,42-43H,2,12-19,22-26,39H2,1H3/t30-,31?/m0/s1
InChIKeyWSBJIGUPFIWVPN-FSRLHOSWSA-N
XLogP3.34
TPSA177.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.96
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol with MolForge

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Related Compounds

1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol
CID 139486311
1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139485759
1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol
CID 139485722
(2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
CID 139486378
1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-3-[[(3R)-8-pyridin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139485782
1-[[(3S)-8-[3-[4-(1-aminocyclopropyl)phenyl]-4-methoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-cyclopropylsulfonylphenoxy)propan-2-ol
CID 139485871
tert-butyl N-[[4-[4-ethoxy-3-[[(3S)-3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamoyloxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]phenyl]methyl]carbamate
CID 139485730
3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 142604039
1-[[(3S)-8-[3-[4-(2-aminoethyl)phenyl]-4-methoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
CID 139485675
[(3S)-8-(5-bromo-2-ethoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[(2S)-2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]carbamate
CID 153303647
1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139509353
3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139485594

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol?
The IUPAC name of 1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol (CID 139509442) is 1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol.
What is the SMILES notation for 1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol?
The canonical SMILES for 1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol is CCOc1ccc(-c2ccc(C3(N)CC3)cc2)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](NCC(O)COc1cccc(S(=O)(=O)C3(CO)CC3)c1)CO2.
What is the InChIKey of 1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol?
The InChIKey is WSBJIGUPFIWVPN-FSRLHOSWSA-N. The full InChI is InChI=1S/C38H49N3O9S2/c1-2-48-34-11-8-28(27-6-9-29(10-7-27)38(39)14-15-38)20-35(34)52(46,47)41-18-16-36(17-19-41)22-30(24-50-36)40-23-31(43)25-49-32-4-3-5-33(21-32)51(44,45)37(26-42)12-13-37/h3-11,20-21,30-31,40,42-43H,2,12-19,22-26,39H2,1H3/t30-,31?/m0/s1.
What are the key properties of 1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol?
1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol has a molecular weight of 755.96 g/mol, XLogP of 3.34, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-8-[5-[4-(1-aminocyclopropyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol is sourced from PubChem (CID 139509442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).