6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid

C40H53N7O9S — CID 123923073

About 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid

6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid (PubChem CID 123923073) has the molecular formula C40H53N7O9S and a molecular weight of 807.97 g/mol. Its IUPAC name is 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid
• PubChem CID: 123923073
• Molecular Formula: C40H53N7O9S
• Molecular Weight: 807.97 g/mol
• Exact Mass: 807.36
• IUPAC Name: 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid
• SMILES: N[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=CCCCCC[C@H](NC(=O)NCCCCCCOc3cccc(-c4cccc(C(=O)O)n4)c3)C(=O)N2C1
• InChI: InChI=1S/C40H53N7O9S/c41-28-23-34-35(48)45-40(38(52)46-57(54,55)30-18-19-30)24-27(40)13-6-2-1-3-7-15-32(36(49)47(34)25-28)44-39(53)42-20-8-4-5-9-21-56-29-14-10-12-26(22-29)31-16-11-17-33(43-31)37(50)51/h6,10-14,16-17,22,27-28,30,32,34H,1-5,7-9,15,18-21,23-25,41H2,(H,45,48)(H,46,52)(H,50,51)(H2,42,44,53)/t27-,28-,32+,34+,40-/m1/s1
• InChIKey: UEAPENIAOSYYPJ-UYFVATEASA-N
• XLogP: 2.99
• TPSA: 239.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.97
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid (CID 123923073) is 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid is N[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=CCCCCC[C@H](NC(=O)NCCCCCCOc3cccc(-c4cccc(C(=O)O)n4)c3)C(=O)N2C1.

What is the InChIKey of 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid?

The InChIKey is UEAPENIAOSYYPJ-UYFVATEASA-N. The full InChI is InChI=1S/C40H53N7O9S/c41-28-23-34-35(48)45-40(38(52)46-57(54,55)30-18-19-30)24-27(40)13-6-2-1-3-7-15-32(36(49)47(34)25-28)44-39(53)42-20-8-4-5-9-21-56-29-14-10-12-26(22-29)31-16-11-17-33(43-31)37(50)51/h6,10-14,16-17,22,27-28,30,32,34H,1-5,7-9,15,18-21,23-25,41H2,(H,45,48)(H,46,52)(H,50,51)(H2,42,44,53)/t27-,28-,32+,34+,40-/m1/s1.

What are the key properties of 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid?

6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid has a molecular weight of 807.97 g/mol, XLogP of 2.99, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[6-[[(1S,4R,6S,14S,18R)-18-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamoylamino]hexoxy]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 123923073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).