5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid

C51H66N6O19S3 — CID 126576532

IUPAC5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N(CC)[C@@H]54)C(=O)O)cc3C(=O)O)c3ccc(C)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C51H66N6O19S3/c1-3-57-43-38(56-51(57)65)29-77-39(43)9-4-5-10-40(58)53-19-21-73-23-25-75-27-26-74-24-22-72-20-17-41(59)55-37(50(63)64)8-6-7-18-54-48(60)31-12-14-32(35(28-31)49(61)62)42-33-13-11-30(2)46(78(66,67)68)44(33)76-45-34(42)15-16-36(52)47(45)79(69,70)71/h11-16,28,37-39,43,52H,3-10,17-27,29H2,1-2H3,(H,53,58)(H,54,60)(H,55,59)(H,56,65)(H,61,62)(H,63,64)(H,66,67,68)(H,69,70,71)/b52-36+/t37-,38-,39-,43-/m0/s1
InChIKeyPKTKTUCZYXWOOB-ZRVWCUCPSA-N
MW1163.31 g/mol
LogP3.68
Rot. Bonds33

About 5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid

5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid (PubChem CID 126576532) has the molecular formula C51H66N6O19S3 and a molecular weight of 1163.31 g/mol. Its IUPAC name is 5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
PubChem CID126576532
Molecular FormulaC51H66N6O19S3
Molecular Weight1163.31 g/mol
Exact Mass1162.35
IUPAC Name5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N(CC)[C@@H]54)C(=O)O)cc3C(=O)O)c3ccc(C)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C51H66N6O19S3/c1-3-57-43-38(56-51(57)65)29-77-39(43)9-4-5-10-40(58)53-19-21-73-23-25-75-27-26-74-24-22-72-20-17-41(59)55-37(50(63)64)8-6-7-18-54-48(60)31-12-14-32(35(28-31)49(61)62)42-33-13-11-30(2)46(78(66,67)68)44(33)76-45-34(42)15-16-36(52)47(45)79(69,70)71/h11-16,28,37-39,43,52H,3-10,17-27,29H2,1-2H3,(H,53,58)(H,54,60)(H,55,59)(H,56,65)(H,61,62)(H,63,64)(H,66,67,68)(H,69,70,71)/b52-36+/t37-,38-,39-,43-/m0/s1
InChIKeyPKTKTUCZYXWOOB-ZRVWCUCPSA-N
XLogP3.68
TPSA376.89 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.31
LogP ≤ 53.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-6-azaniumylidene-9-[2-carboxy-4-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-5-sulfoxanthene-4-sulfonate
CID 164577302
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 87756914
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[4-[3-[5-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2-oxalo-4-oxo-6-phenylhexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoyl]benzoic acid;6-[3-[2-[2-[[(4R)-4-carboxy-4-[[(1S)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]ethoxy]ethoxy]propanoylamino]-2,5-dioxo-7-phenyl-3-(sulfanylmethyl)heptanoic acid
CID 162209349
(2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706010
methyl 3-[2-[2-[2-[2-[5-(3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123708905
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane
CID 159661782
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
5-(3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 123701151
2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid
CID 90690488
CID 174035302
CID 174035302
3-amino-9-[4-[3-[2-[2-[3-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate
CID 172936995

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid (CID 126576532) is 5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N(CC)[C@@H]54)C(=O)O)cc3C(=O)O)c3ccc(C)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid?
The InChIKey is PKTKTUCZYXWOOB-ZRVWCUCPSA-N. The full InChI is InChI=1S/C51H66N6O19S3/c1-3-57-43-38(56-51(57)65)29-77-39(43)9-4-5-10-40(58)53-19-21-73-23-25-75-27-26-74-24-22-72-20-17-41(59)55-37(50(63)64)8-6-7-18-54-48(60)31-12-14-32(35(28-31)49(61)62)42-33-13-11-30(2)46(78(66,67)68)44(33)76-45-34(42)15-16-36(52)47(45)79(69,70)71/h11-16,28,37-39,43,52H,3-10,17-27,29H2,1-2H3,(H,53,58)(H,54,60)(H,55,59)(H,56,65)(H,61,62)(H,63,64)(H,66,67,68)(H,69,70,71)/b52-36+/t37-,38-,39-,43-/m0/s1.
What are the key properties of 5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid?
5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid has a molecular weight of 1163.31 g/mol, XLogP of 3.68, 33 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S)-5-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-carboxypentyl]carbamoyl]-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 126576532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).