2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid

C36H44N4O10 — CID 163982407

About 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid

2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 163982407) has the molecular formula C36H44N4O10 and a molecular weight of 692.77 g/mol. Its IUPAC name is 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid
• PubChem CID: 163982407
• Molecular Formula: C36H44N4O10
• Molecular Weight: 692.77 g/mol
• Exact Mass: 692.31
• IUPAC Name: 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2c3c1OC1C(OC(=O)N4CCC(C(=O)O)CC4CNC(=O)C4(NC(=O)CC(=O)O)CC4CCCN)=CC=C4[C@H](CCC[C@]431)C2
• InChI: InChI=1S/C36H44N4O10/c1-48-25-8-6-20-14-19-4-2-11-35-24(19)7-9-26(31(35)50-30(25)29(20)35)49-34(47)40-13-10-21(32(44)45)15-23(40)18-38-33(46)36(17-22(36)5-3-12-37)39-27(41)16-28(42)43/h6-9,19,21-23,31H,2-5,10-18,37H2,1H3,(H,38,46)(H,39,41)(H,42,43)(H,44,45)/t19-,21?,22?,23?,31?,35+,36?/m1/s1
• InChIKey: SZOUFSGLIATIAV-WGTSNSGMSA-N
• XLogP: 2.38
• TPSA: 206.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.77
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid?

The IUPAC name of 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid (CID 163982407) is 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid?

The canonical SMILES for 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid is COc1ccc2c3c1OC1C(OC(=O)N4CCC(C(=O)O)CC4CNC(=O)C4(NC(=O)CC(=O)O)CC4CCCN)=CC=C4[C@H](CCC[C@]431)C2.

What is the InChIKey of 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid?

The InChIKey is SZOUFSGLIATIAV-WGTSNSGMSA-N. The full InChI is InChI=1S/C36H44N4O10/c1-48-25-8-6-20-14-19-4-2-11-35-24(19)7-9-26(31(35)50-30(25)29(20)35)49-34(47)40-13-10-21(32(44)45)15-23(40)18-38-33(46)36(17-22(36)5-3-12-37)39-27(41)16-28(42)43/h6-9,19,21-23,31H,2-5,10-18,37H2,1H3,(H,38,46)(H,39,41)(H,42,43)(H,44,45)/t19-,21?,22?,23?,31?,35+,36?/m1/s1.

What are the key properties of 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid?

2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 692.77 g/mol, XLogP of 2.38, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(3-aminopropyl)-1-[(2-carboxyacetyl)amino]cyclopropanecarbonyl]amino]methyl]-1-[[(1S,5R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaen-14-yl]oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 163982407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).