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

C36H58N6O15 — CID 138514586

IUPAC2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
SMILESO=C(CCC(C(=O)O)C1CCN(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
InChIInChI=1S/C36H58N6O15/c43-19-25(46)14-37-31(49)7-4-28(34(52)53)22-10-12-41(29(35(54)55)5-8-32(50)38-15-26(47)20-44)17-23-2-1-3-24(40-23)18-42(13-11-22)30(36(56)57)6-9-33(51)39-16-27(48)21-45/h1-3,22,25-30,43-48H,4-21H2,(H,37,49)(H,38,50)(H,39,51)(H,52,53)(H,54,55)(H,56,57)
InChIKeyUHUFGVPTVWUBRX-UHFFFAOYSA-N
MW814.89 g/mol
LogP-3.55
Rot. Bonds24

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

2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid (PubChem CID 138514586) has the molecular formula C36H58N6O15 and a molecular weight of 814.89 g/mol. Its IUPAC name is 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
PubChem CID138514586
Molecular FormulaC36H58N6O15
Molecular Weight814.89 g/mol
Exact Mass814.40
IUPAC Name2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid
SMILESO=C(CCC(C(=O)O)C1CCN(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
InChIInChI=1S/C36H58N6O15/c43-19-25(46)14-37-31(49)7-4-28(34(52)53)22-10-12-41(29(35(54)55)5-8-32(50)38-15-26(47)20-44)17-23-2-1-3-24(40-23)18-42(13-11-22)30(36(56)57)6-9-33(51)39-16-27(48)21-45/h1-3,22,25-30,43-48H,4-21H2,(H,37,49)(H,38,50)(H,39,51)(H,52,53)(H,54,55)(H,56,57)
InChIKeyUHUFGVPTVWUBRX-UHFFFAOYSA-N
XLogP-3.55
TPSA339.95 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.89
LogP ≤ 5-3.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

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

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Related Compounds

(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
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
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
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
2-[9-[1-carboxy-4-(2-hydroxyethylamino)-4-oxobutyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-(2-hydroxyethylamino)-5-oxopentanoic acid;manganese
CID 165376835
2-[6,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxo-5-(propylamino)pentanoic acid
CID 163637486
2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-13-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid;gadolinium
CID 58085150
2-[9-[1-carboxy-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-6-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 153418648
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
2-[9-(1-carboxy-4-oxo-7-sulfoheptyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-oxo-8-sulfooctanoic acid
CID 159684970
4-[9-(4-carboxy-1-methoxy-1-oxobutan-2-yl)-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-5-methoxy-5-oxopentanoic acid
CID 172595138
2-[9-(1-carboxy-3-isothiocyanatopropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-isothiocyanatobutanoic acid;manganese
CID 153454650

Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid?
The IUPAC name of 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid (CID 138514586) is 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid.
What is the SMILES notation for 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid?
The canonical SMILES for 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid is O=C(CCC(C(=O)O)C1CCN(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-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid?
The InChIKey is UHUFGVPTVWUBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N6O15/c43-19-25(46)14-37-31(49)7-4-28(34(52)53)22-10-12-41(29(35(54)55)5-8-32(50)38-15-26(47)20-44)17-23-2-1-3-24(40-23)18-42(13-11-22)30(36(56)57)6-9-33(51)39-16-27(48)21-45/h1-3,22,25-30,43-48H,4-21H2,(H,37,49)(H,38,50)(H,39,51)(H,52,53)(H,54,55)(H,56,57).
What are the key properties of 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid?
2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid has a molecular weight of 814.89 g/mol, XLogP of -3.55, 24 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,9-bis[1-carboxy-4-(2,3-dihydroxypropylamino)-4-oxobutyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-(2,3-dihydroxypropylamino)-5-oxopentanoic acid is sourced from PubChem (CID 138514586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).