(9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid

C29H38N4O9S — CID 138549944

About (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid

(9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid (PubChem CID 138549944) has the molecular formula C29H38N4O9S and a molecular weight of 618.71 g/mol. Its IUPAC name is (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid.

Molecular Properties

• Compound Name: (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid
• PubChem CID: 138549944
• Molecular Formula: C29H38N4O9S
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.24
• IUPAC Name: (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid
• SMILES: O=C(O)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](NCCCS(=O)(=O)O)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N1
• InChI: InChI=1S/C29H38N4O9S/c34-27-24(8-10-33-11-13-41-14-12-33)31-28(35)25(30-9-3-15-43(38,39)40)18-20-4-1-6-22(16-20)42-23-7-2-5-21(17-23)19-26(32-27)29(36)37/h1-2,4-7,16-17,24-26,30H,3,8-15,18-19H2,(H,31,35)(H,32,34)(H,36,37)(H,38,39,40)/t24-,25-,26-/m0/s1
• InChIKey: RQRJYOJEGKKBJZ-GSDHBNRESA-N
• XLogP: 0.59
• TPSA: 183.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid?

The IUPAC name of (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid (CID 138549944) is (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid.

What is the SMILES notation for (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid?

The canonical SMILES for (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid is O=C(O)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](NCCCS(=O)(=O)O)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N1.

What is the InChIKey of (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid?

The InChIKey is RQRJYOJEGKKBJZ-GSDHBNRESA-N. The full InChI is InChI=1S/C29H38N4O9S/c34-27-24(8-10-33-11-13-41-14-12-33)31-28(35)25(30-9-3-15-43(38,39)40)18-20-4-1-6-22(16-20)42-23-7-2-5-21(17-23)19-26(32-27)29(36)37/h1-2,4-7,16-17,24-26,30H,3,8-15,18-19H2,(H,31,35)(H,32,34)(H,36,37)(H,38,39,40)/t24-,25-,26-/m0/s1.

What are the key properties of (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid?

(9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid has a molecular weight of 618.71 g/mol, XLogP of 0.59, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S,15S)-12-(2-morpholin-4-ylethyl)-11,14-dioxo-15-(3-sulfopropylamino)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxylic acid is sourced from PubChem (CID 138549944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).