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

C36H47N3O9S2 — CID 139485675

IUPAC1-[[(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
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H](NCC(O)COc2cccc(S(=O)(=O)C4(CO)CC4)c2)CO3)cc1-c1ccc(CCN)cc1
InChIInChI=1S/C36H47N3O9S2/c1-46-34-10-9-32(20-33(34)27-7-5-26(6-8-27)11-16-37)50(44,45)39-17-14-35(15-18-39)21-28(23-48-35)38-22-29(41)24-47-30-3-2-4-31(19-30)49(42,43)36(25-40)12-13-36/h2-10,19-20,28-29,38,40-41H,11-18,21-25,37H2,1H3/t28-,29?/m0/s1
InChIKeyLPTZUUMLQZKTRT-XLTVJXRZSA-N
MW729.92 g/mol
LogP2.50
Rot. Bonds15

About 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

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 (PubChem CID 139485675) has the molecular formula C36H47N3O9S2 and a molecular weight of 729.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID139485675
Molecular FormulaC36H47N3O9S2
Molecular Weight729.92 g/mol
Exact Mass729.28
IUPAC Name1-[[(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
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H](NCC(O)COc2cccc(S(=O)(=O)C4(CO)CC4)c2)CO3)cc1-c1ccc(CCN)cc1
InChIInChI=1S/C36H47N3O9S2/c1-46-34-10-9-32(20-33(34)27-7-5-26(6-8-27)11-16-37)50(44,45)39-17-14-35(15-18-39)21-28(23-48-35)38-22-29(41)24-47-30-3-2-4-31(19-30)49(42,43)36(25-40)12-13-36/h2-10,19-20,28-29,38,40-41H,11-18,21-25,37H2,1H3/t28-,29?/m0/s1
InChIKeyLPTZUUMLQZKTRT-XLTVJXRZSA-N
XLogP2.50
TPSA177.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.92
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

(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-[[(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
(2S)-4-[(3S)-8-[3-[4-(2-aminoethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]butan-2-ol
CID 147539630
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-[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
(2S)-1-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
CID 139485710
(2S)-1-[[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
CID 139486023
3-[(2S)-3-[[8-[3-[4-(aminomethyl)phenyl]-5-methoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 175345833
(2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol
CID 139486021
3-[[2-hydroxy-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 139485594
(2S)-1-[[(3R)-8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-cyclopropylsulfonylphenoxy)propan-2-ol
CID 139485556
3-[(2S)-2-hydroxy-3-[[8-(3-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
CID 138681128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H](NCC(O)COc2cccc(S(=O)(=O)C4(CO)CC4)c2)CO3)cc1-c1ccc(CCN)cc1.
What is the InChIKey of 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?
The InChIKey is LPTZUUMLQZKTRT-XLTVJXRZSA-N. The full InChI is InChI=1S/C36H47N3O9S2/c1-46-34-10-9-32(20-33(34)27-7-5-26(6-8-27)11-16-37)50(44,45)39-17-14-35(15-18-39)21-28(23-48-35)38-22-29(41)24-47-30-3-2-4-31(19-30)49(42,43)36(25-40)12-13-36/h2-10,19-20,28-29,38,40-41H,11-18,21-25,37H2,1H3/t28-,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 729.92 g/mol, XLogP of 2.50, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139485675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).