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

C32H52N6O12 — CID 164933795

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

(2R)-2-[3-[(1R)-1-carboxybutyl]-9-[(1R)-1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid (PubChem CID 164933795) has the molecular formula C32H52N6O12 and a molecular weight of 712.80 g/mol. Its IUPAC name is (2R)-2-[3-[(1R)-1-carboxybutyl]-9-[(1R)-1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[(1R)-1-carboxybutyl]-9-[(1R)-1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
• PubChem CID: 164933795
• Molecular Formula: C32H52N6O12
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.36
• IUPAC Name: (2R)-2-[3-[(1R)-1-carboxybutyl]-9-[(1R)-1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
• SMILES: CCC[C@H](C(=O)O)N1CCN([C@H](CCC(=O)NCC(O)CO)C(=O)O)CCN([C@H](CCC(=O)NCC(O)CO)C(=O)O)Cc2cccc(n2)C1
• InChI: InChI=1S/C32H52N6O12/c1-2-4-25(30(45)46)37-13-11-36(26(31(47)48)7-9-28(43)33-15-23(41)19-39)12-14-38(18-22-6-3-5-21(17-37)35-22)27(32(49)50)8-10-29(44)34-16-24(42)20-40/h3,5-6,23-27,39-42H,2,4,7-20H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48)(H,49,50)/t23?,24?,25-,26-,27-/m1/s1
• InChIKey: MRNOZEUSCJFLID-CUQGBWDPSA-N
• XLogP: -2.34
• TPSA: 273.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[3-[(1R)-1-carboxybutyl]-9-[(1R)-1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid (CID 164933795) is (2R)-2-[3-[(1R)-1-carboxybutyl]-9-[(1R)-1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid.

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

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

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

The InChIKey is MRNOZEUSCJFLID-CUQGBWDPSA-N. The full InChI is InChI=1S/C32H52N6O12/c1-2-4-25(30(45)46)37-13-11-36(26(31(47)48)7-9-28(43)33-15-23(41)19-39)12-14-38(18-22-6-3-5-21(17-37)35-22)27(32(49)50)8-10-29(44)34-16-24(42)20-40/h3,5-6,23-27,39-42H,2,4,7-20H2,1H3,(H,33,43)(H,34,44)(H,45,46)(H,47,48)(H,49,50)/t23?,24?,25-,26-,27-/m1/s1.

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

(2R)-2-[3-[(1R)-1-carboxybutyl]-9-[(1R)-1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid has a molecular weight of 712.80 g/mol, XLogP of -2.34, 20 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[(1R)-1-carboxybutyl]-9-[(1R)-1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid is sourced from PubChem (CID 164933795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).