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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid

C75H122N12O30 — CID 158018898

About 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid

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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid (PubChem CID 158018898) has the molecular formula C75H122N12O30 and a molecular weight of 1671.85 g/mol. Its IUPAC name is 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid.

Molecular Properties

• Compound Name: 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid
• PubChem CID: 158018898
• Molecular Formula: C75H122N12O30
• Molecular Weight: 1671.85 g/mol
• Exact Mass: 1670.84
• IUPAC Name: 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid
• SMILES: O=C(CCC(O)CO)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.O=C(CCCCC(C(=O)O)N1CCN(C(CCCNC(=O)C(CO)CO)C(=O)O)CCN(C(CCCNC(=O)C(CO)CO)C(=O)O)Cc2cccc(n2)C1)C(CO)CO
• InChI: InChI=1S/C39H64N6O15.C36H58N6O15/c46-20-26(21-47)34(52)11-2-1-8-32(38(57)58)44-16-14-43(31(37(55)56)9-4-12-40-35(53)27(22-48)23-49)15-17-45(19-30-7-3-6-29(18-44)42-30)33(39(59)60)10-5-13-41-36(54)28(24-50)25-51;43-20-26(47)5-4-25(46)6-7-30(35(54)55)41-14-12-40(29(34(52)53)8-10-32(50)37-16-27(48)21-44)13-15-42(19-24-3-1-2-23(18-41)39-24)31(36(56)57)9-11-33(51)38-17-28(49)22-45/h3,6-7,26-28,31-33,46-51H,1-2,4-5,8-25H2,(H,40,53)(H,41,54)(H,55,56)(H,57,58)(H,59,60);1-3,26-31,43-45,47-49H,4-22H2,(H,37,50)(H,38,51)(H,52,53)(H,54,55)(H,56,57)
• InChIKey: FFUYRAHUTLHJAH-UHFFFAOYSA-N
• XLogP: -6.57
• TPSA: 662.32 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 32
• Rotatable Bonds: 53
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.85
LogP ≤ 5	-6.57
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid?

The IUPAC name of 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid (CID 158018898) is 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid.

What is the SMILES notation for 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid?

The canonical SMILES for 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid is O=C(CCC(O)CO)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.O=C(CCCCC(C(=O)O)N1CCN(C(CCCNC(=O)C(CO)CO)C(=O)O)CCN(C(CCCNC(=O)C(CO)CO)C(=O)O)Cc2cccc(n2)C1)C(CO)CO.

What is the InChIKey of 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid?

The InChIKey is FFUYRAHUTLHJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N6O15.C36H58N6O15/c46-20-26(21-47)34(52)11-2-1-8-32(38(57)58)44-16-14-43(31(37(55)56)9-4-12-40-35(53)27(22-48)23-49)15-17-45(19-30-7-3-6-29(18-44)42-30)33(39(59)60)10-5-13-41-36(54)28(24-50)25-51;43-20-26(47)5-4-25(46)6-7-30(35(54)55)41-14-12-40(29(34(52)53)8-10-32(50)37-16-27(48)21-44)13-15-42(19-24-3-1-2-23(18-41)39-24)31(36(56)57)9-11-33(51)38-17-28(49)22-45/h3,6-7,26-28,31-33,46-51H,1-2,4-5,8-25H2,(H,40,53)(H,41,54)(H,55,56)(H,57,58)(H,59,60);1-3,26-31,43-45,47-49H,4-22H2,(H,37,50)(H,38,51)(H,52,53)(H,54,55)(H,56,57).

What are the key properties of 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid?

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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid has a molecular weight of 1671.85 g/mol, XLogP of -6.57, 53 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-8,9-dihydroxy-5-oxononanoic acid;2-[6,9-bis[1-carboxy-4-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]butyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-9-hydroxy-8-(hydroxymethyl)-7-oxononanoic acid is sourced from PubChem (CID 158018898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).