(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

C33H41N3O7S2 — CID 139485556

About (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

(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 (PubChem CID 139485556) has the molecular formula C33H41N3O7S2 and a molecular weight of 655.84 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 139485556
• Molecular Formula: C33H41N3O7S2
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.24
• IUPAC Name: (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
• SMILES: NCc1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC[C@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)c2)cc1
• InChI: InChI=1S/C33H41N3O7S2/c34-20-24-7-9-25(10-8-24)26-3-1-6-32(17-26)45(40,41)36-15-13-33(14-16-36)19-27(22-43-33)35-21-28(37)23-42-29-4-2-5-31(18-29)44(38,39)30-11-12-30/h1-10,17-18,27-28,30,35,37H,11-16,19-23,34H2/t27-,28+/m1/s1
• InChIKey: MNQACLAPOMBUCC-IZLXSDGUSA-N
• XLogP: 3.09
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is NCc1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC[C@H](O)COc3cccc(S(=O)(=O)C5CC5)c3)CO4)c2)cc1.

What is the InChIKey of (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?

The InChIKey is MNQACLAPOMBUCC-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H41N3O7S2/c34-20-24-7-9-25(10-8-24)26-3-1-6-32(17-26)45(40,41)36-15-13-33(14-16-36)19-27(22-43-33)35-21-28(37)23-42-29-4-2-5-31(18-29)44(38,39)30-11-12-30/h1-10,17-18,27-28,30,35,37H,11-16,19-23,34H2/t27-,28+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 655.84 g/mol, XLogP of 3.09, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 139485556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).