2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid

C34H57N7O16 — CID 153454681

About 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid

2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid (PubChem CID 153454681) has the molecular formula C34H57N7O16 and a molecular weight of 819.86 g/mol. Its IUPAC name is 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid
• PubChem CID: 153454681
• Molecular Formula: C34H57N7O16
• Molecular Weight: 819.86 g/mol
• Exact Mass: 819.39
• IUPAC Name: 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid
• SMILES: O=C(NCCCN1CCN(C(CCNC(=O)OCC(O)CO)C(=O)O)Cc2cccc(n2)CN(C(CCNC(=O)OCC(O)CO)C(=O)O)CC1)OCC(O)CO
• InChI: InChI=1S/C34H57N7O16/c42-17-25(45)20-55-32(52)35-7-2-10-39-11-13-40(28(30(48)49)5-8-36-33(53)56-21-26(46)18-43)15-23-3-1-4-24(38-23)16-41(14-12-39)29(31(50)51)6-9-37-34(54)57-22-27(47)19-44/h1,3-4,25-29,42-47H,2,5-22H2,(H,35,52)(H,36,53)(H,37,54)(H,48,49)(H,50,51)
• InChIKey: NYTUXKIIHUHXRM-UHFFFAOYSA-N
• XLogP: -3.68
• TPSA: 333.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.86
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid?

The IUPAC name of 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid (CID 153454681) is 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid.

What is the SMILES notation for 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid?

The canonical SMILES for 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid is O=C(NCCCN1CCN(C(CCNC(=O)OCC(O)CO)C(=O)O)Cc2cccc(n2)CN(C(CCNC(=O)OCC(O)CO)C(=O)O)CC1)OCC(O)CO.

What is the InChIKey of 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid?

The InChIKey is NYTUXKIIHUHXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N7O16/c42-17-25(45)20-55-32(52)35-7-2-10-39-11-13-40(28(30(48)49)5-8-36-33(53)56-21-26(46)18-43)15-23-3-1-4-24(38-23)16-41(14-12-39)29(31(50)51)6-9-37-34(54)57-22-27(47)19-44/h1,3-4,25-29,42-47H,2,5-22H2,(H,35,52)(H,36,53)(H,37,54)(H,48,49)(H,50,51).

What are the key properties of 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid?

2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid has a molecular weight of 819.86 g/mol, XLogP of -3.68, 23 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[1-carboxy-3-(2,3-dihydroxypropoxycarbonylamino)propyl]-6-[3-(2,3-dihydroxypropoxycarbonylamino)propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(2,3-dihydroxypropoxycarbonylamino)butanoic acid is sourced from PubChem (CID 153454681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).