2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid

C35H59N7O15 — CID 123480031

About 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid

2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid (PubChem CID 123480031) has the molecular formula C35H59N7O15 and a molecular weight of 817.89 g/mol. Its IUPAC name is 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
• PubChem CID: 123480031
• Molecular Formula: C35H59N7O15
• Molecular Weight: 817.89 g/mol
• Exact Mass: 817.41
• IUPAC Name: 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
• SMILES: O=C(CCC(C(=O)O)N1CCN(C(CCC(=O)NCC(O)CO)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)NCC(O)CO)C(O)O)CC1)NCC(O)CO
• InChI: InChI=1S/C35H59N7O15/c43-19-24(46)14-36-30(49)7-4-27(33(52)53)40-10-12-41(28(34(54)55)5-8-31(50)37-15-25(47)20-44)17-22-2-1-3-23(39-22)18-42(13-11-40)29(35(56)57)6-9-32(51)38-16-26(48)21-45/h1-3,24-29,34,43-48,54-55H,4-21H2,(H,36,49)(H,37,50)(H,38,51)(H,52,53)(H,56,57)
• InChIKey: GEOFLKMIBRVLJI-UHFFFAOYSA-N
• XLogP: -5.66
• TPSA: 346.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.89
LogP ≤ 5	-5.66
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid?

The IUPAC name of 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid (CID 123480031) is 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid.

What is the SMILES notation for 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid?

The canonical SMILES for 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid is O=C(CCC(C(=O)O)N1CCN(C(CCC(=O)NCC(O)CO)C(=O)O)Cc2cccc(n2)CN(C(CCC(=O)NCC(O)CO)C(O)O)CC1)NCC(O)CO.

What is the InChIKey of 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid?

The InChIKey is GEOFLKMIBRVLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59N7O15/c43-19-24(46)14-36-30(49)7-4-27(33(52)53)40-10-12-41(28(34(54)55)5-8-31(50)37-15-25(47)20-44)17-22-2-1-3-23(39-22)18-42(13-11-40)29(35(56)57)6-9-32(51)38-16-26(48)21-45/h1-3,24-29,34,43-48,54-55H,4-21H2,(H,36,49)(H,37,50)(H,38,51)(H,52,53)(H,56,57).

What are the key properties of 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid?

2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid has a molecular weight of 817.89 g/mol, XLogP of -5.66, 24 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-9-[5-(2,3-dihydroxypropylamino)-1,1-dihydroxy-5-oxopentan-2-yl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid is sourced from PubChem (CID 123480031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).