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

C36H45N3O8S2 — CID 139485871

About 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

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 (PubChem CID 139485871) has the molecular formula C36H45N3O8S2 and a molecular weight of 711.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139485871
• Molecular Formula: C36H45N3O8S2
• Molecular Weight: 711.90 g/mol
• Exact Mass: 711.26
• IUPAC Name: 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
• SMILES: COc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H](NCC(O)COc2cccc(S(=O)(=O)C4CC4)c2)CO3)cc1-c1ccc(C2(N)CC2)cc1
• InChI: InChI=1S/C36H45N3O8S2/c1-45-34-12-11-32(20-33(34)25-5-7-26(8-6-25)36(37)13-14-36)49(43,44)39-17-15-35(16-18-39)21-27(23-47-35)38-22-28(40)24-46-29-3-2-4-31(19-29)48(41,42)30-9-10-30/h2-8,11-12,19-20,27-28,30,38,40H,9-10,13-18,21-24,37H2,1H3/t27-,28?/m0/s1
• InChIKey: IDJFTENXTRYXQC-MBMZGMDYSA-N
• XLogP: 3.59
• TPSA: 157.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.90
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H](NCC(O)COc2cccc(S(=O)(=O)C4CC4)c2)CO3)cc1-c1ccc(C2(N)CC2)cc1.

What is the InChIKey of 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?

The InChIKey is IDJFTENXTRYXQC-MBMZGMDYSA-N. The full InChI is InChI=1S/C36H45N3O8S2/c1-45-34-12-11-32(20-33(34)25-5-7-26(8-6-25)36(37)13-14-36)49(43,44)39-17-15-35(16-18-39)21-27(23-47-35)38-22-28(40)24-46-29-3-2-4-31(19-29)48(41,42)30-9-10-30/h2-8,11-12,19-20,27-28,30,38,40H,9-10,13-18,21-24,37H2,1H3/t27-,28?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 711.90 g/mol, XLogP of 3.59, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139485871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).