2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid

C28H42N6O12S2 — CID 153454687

IUPAC2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid
SMILESCN1CCN(C(CCSC(=O)NCOCC(=O)O)C(=O)O)Cc2cccc(n2)CN(C(CCSC(=O)NCOCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C28H42N6O12S2/c1-32-7-9-33(21(25(39)40)5-11-47-27(43)29-17-45-15-23(35)36)13-19-3-2-4-20(31-19)14-34(10-8-32)22(26(41)42)6-12-48-28(44)30-18-46-16-24(37)38/h2-4,21-22H,5-18H2,1H3,(H,29,43)(H,30,44)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyGITIEUKIMJISAU-UHFFFAOYSA-N
MW718.81 g/mol
LogP0.32
Rot. Bonds18

About 2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid

2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid (PubChem CID 153454687) has the molecular formula C28H42N6O12S2 and a molecular weight of 718.81 g/mol. Its IUPAC name is 2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid
PubChem CID153454687
Molecular FormulaC28H42N6O12S2
Molecular Weight718.81 g/mol
Exact Mass718.23
IUPAC Name2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid
SMILESCN1CCN(C(CCSC(=O)NCOCC(=O)O)C(=O)O)Cc2cccc(n2)CN(C(CCSC(=O)NCOCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C28H42N6O12S2/c1-32-7-9-33(21(25(39)40)5-11-47-27(43)29-17-45-15-23(35)36)13-19-3-2-4-20(31-19)14-34(10-8-32)22(26(41)42)6-12-48-28(44)30-18-46-16-24(37)38/h2-4,21-22H,5-18H2,1H3,(H,29,43)(H,30,44)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyGITIEUKIMJISAU-UHFFFAOYSA-N
XLogP0.32
TPSA248.47 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-[9-(1,3-dicarboxypropyl)-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]pentanedioic acid
CID 146978784
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
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
4-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-2-[9-[3-[[(3S)-3-amino-3-carboxypropyl]sulfanylcarbothioylamino]-1-carboxypropyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid;manganese;methane;hydrate
CID 160864937
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-[(2-amino-2-carboxyethyl)sulfanylcarbonylamino]-2-[9-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]-1-carboxypropyl]-6-[3-[[(2R)-2-amino-2-carboxyethyl]sulfanylcarbonylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]butanoic acid;manganese
CID 153454702
dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate
CID 146366430
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-[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
methyl 2-(6,9-dimethyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl)-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 162608375
(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid?
The IUPAC name of 2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid (CID 153454687) is 2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid.
What is the SMILES notation for 2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid?
The canonical SMILES for 2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid is CN1CCN(C(CCSC(=O)NCOCC(=O)O)C(=O)O)Cc2cccc(n2)CN(C(CCSC(=O)NCOCC(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid?
The InChIKey is GITIEUKIMJISAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O12S2/c1-32-7-9-33(21(25(39)40)5-11-47-27(43)29-17-45-15-23(35)36)13-19-3-2-4-20(31-19)14-34(10-8-32)22(26(41)42)6-12-48-28(44)30-18-46-16-24(37)38/h2-4,21-22H,5-18H2,1H3,(H,29,43)(H,30,44)(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid?
2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid has a molecular weight of 718.81 g/mol, XLogP of 0.32, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[1-carboxy-3-(carboxymethoxymethylcarbamoylsulfanyl)propyl]-6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-(carboxymethoxymethylcarbamoylsulfanyl)butanoic acid is sourced from PubChem (CID 153454687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).