5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid

C32H51N7O13 — CID 170341560

About 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid

5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid (PubChem CID 170341560) has the molecular formula C32H51N7O13 and a molecular weight of 741.80 g/mol. Its IUPAC name is 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid
• PubChem CID: 170341560
• Molecular Formula: C32H51N7O13
• Molecular Weight: 741.80 g/mol
• Exact Mass: 741.35
• IUPAC Name: 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(C(=O)O)N1CCN(C(CCC(=O)NCC(O)CO)C(=O)O)CCN(C(CCC(=O)NCC(O)CO)C(=O)O)Cc2cccc(n2)C1
• InChI: InChI=1S/C32H51N7O13/c33-27(44)7-4-25(31(49)50)38-12-10-37(24(30(47)48)5-8-28(45)34-14-22(42)18-40)11-13-39(17-21-3-1-2-20(16-38)36-21)26(32(51)52)6-9-29(46)35-15-23(43)19-41/h1-3,22-26,40-43H,4-19H2,(H2,33,44)(H,34,45)(H,35,46)(H,47,48)(H,49,50)(H,51,52)
• InChIKey: WDJLCRAHJATAHM-UHFFFAOYSA-N
• XLogP: -3.87
• TPSA: 316.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.80
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid (CID 170341560) is 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid is NC(=O)CCC(C(=O)O)N1CCN(C(CCC(=O)NCC(O)CO)C(=O)O)CCN(C(CCC(=O)NCC(O)CO)C(=O)O)Cc2cccc(n2)C1.

What is the InChIKey of 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid?

The InChIKey is WDJLCRAHJATAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N7O13/c33-27(44)7-4-25(31(49)50)38-12-10-37(24(30(47)48)5-8-28(45)34-14-22(42)18-40)11-13-39(17-21-3-1-2-20(16-38)36-21)26(32(51)52)6-9-29(46)35-15-23(43)19-41/h1-3,22-26,40-43H,4-19H2,(H2,33,44)(H,34,45)(H,35,46)(H,47,48)(H,49,50)(H,51,52).

What are the key properties of 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid?

5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid has a molecular weight of 741.80 g/mol, XLogP of -3.87, 21 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[6,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 170341560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).