(2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid

C24H29N5O6S — CID 57045168

About (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid (PubChem CID 57045168) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid
• PubChem CID: 57045168
• Molecular Formula: C24H29N5O6S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.18
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid
• SMILES: O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)C1=CC2(CCC(CNc3ccccn3)CC2)ON1
• InChI: InChI=1S/C24H29N5O6S/c30-22(27-16-20(23(31)32)29-36(33,34)18-6-2-1-3-7-18)19-14-24(35-28-19)11-9-17(10-12-24)15-26-21-8-4-5-13-25-21/h1-8,13-14,17,20,28-29H,9-12,15-16H2,(H,25,26)(H,27,30)(H,31,32)/t17?,20-,24?/m0/s1
• InChIKey: BQHHWQOBQNDFSM-QOALBKQRSA-N
• XLogP: 1.39
• TPSA: 158.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid (CID 57045168) is (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)C1=CC2(CCC(CNc3ccccn3)CC2)ON1.

What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid?

The InChIKey is BQHHWQOBQNDFSM-QOALBKQRSA-N. The full InChI is InChI=1S/C24H29N5O6S/c30-22(27-16-20(23(31)32)29-36(33,34)18-6-2-1-3-7-18)19-14-24(35-28-19)11-9-17(10-12-24)15-26-21-8-4-5-13-25-21/h1-8,13-14,17,20,28-29H,9-12,15-16H2,(H,25,26)(H,27,30)(H,31,32)/t17?,20-,24?/m0/s1.

What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid?

(2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid has a molecular weight of 515.59 g/mol, XLogP of 1.39, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 57045168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).