13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide

C44H55N7O5S2 — CID 158944965

IUPAC13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide
SMILESCc1ncc(-c2ccc3nc(NC(=O)CCCCCCC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)sc3c2)cc1NC(=O)Cc1ccccc1
InChIInChI=1S/C44H55N7O5S2/c1-29-35(47-41(55)24-30-14-6-4-7-15-30)25-32(27-46-29)31-21-22-34-38(26-31)58-44(49-34)50-40(54)20-10-3-2-8-16-33(52)17-9-5-13-23-45-39(53)19-12-11-18-37-42-36(28-57-37)48-43(56)51-42/h4,6-7,14-15,21-22,25-27,36-37,42H,2-3,5,8-13,16-20,23-24,28H2,1H3,(H,45,53)(H,47,55)(H2,48,51,56)(H,49,50,54)/t36-,37-,42-/m0/s1
InChIKeyJKSATZWNLHUNCY-LIGBGABDSA-N
MW826.10 g/mol
LogP8.10
Rot. Bonds23

About 13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide

13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide (PubChem CID 158944965) has the molecular formula C44H55N7O5S2 and a molecular weight of 826.10 g/mol. Its IUPAC name is 13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide.

Molecular Properties

Compound Name13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide
PubChem CID158944965
Molecular FormulaC44H55N7O5S2
Molecular Weight826.10 g/mol
Exact Mass825.37
IUPAC Name13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide
SMILESCc1ncc(-c2ccc3nc(NC(=O)CCCCCCC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)sc3c2)cc1NC(=O)Cc1ccccc1
InChIInChI=1S/C44H55N7O5S2/c1-29-35(47-41(55)24-30-14-6-4-7-15-30)25-32(27-46-29)31-21-22-34-38(26-31)58-44(49-34)50-40(54)20-10-3-2-8-16-33(52)17-9-5-13-23-45-39(53)19-12-11-18-37-42-36(28-57-37)48-43(56)51-42/h4,6-7,14-15,21-22,25-27,36-37,42H,2-3,5,8-13,16-20,23-24,28H2,1H3,(H,45,53)(H,47,55)(H2,48,51,56)(H,49,50,54)/t36-,37-,42-/m0/s1
InChIKeyJKSATZWNLHUNCY-LIGBGABDSA-N
XLogP8.10
TPSA171.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.10
LogP ≤ 58.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide with MolForge

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Related Compounds

2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]benzoic acid
CID 175907968
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide
CID 44599052
N-(12,12-dihydroxy-6-oxododecyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 54290269
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(3-sulfanylpropanoylamino)hexyl]pentanamide
CID 59979135
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 52716207
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(6-sulfanyloxyhexyl)pentanamide
CID 163480338
3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-methylbenzoic acid
CID 119219322
methyl 3-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-oxopentoxy]benzoate
CID 159888958
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(pyridin-3-ylmethyl)pentanamide
CID 95179759
N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
CID 167995219

Frequently Asked Questions

What is the IUPAC name of 13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide?
The IUPAC name of 13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide (CID 158944965) is 13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide.
What is the SMILES notation for 13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide?
The canonical SMILES for 13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide is Cc1ncc(-c2ccc3nc(NC(=O)CCCCCCC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)sc3c2)cc1NC(=O)Cc1ccccc1.
What is the InChIKey of 13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide?
The InChIKey is JKSATZWNLHUNCY-LIGBGABDSA-N. The full InChI is InChI=1S/C44H55N7O5S2/c1-29-35(47-41(55)24-30-14-6-4-7-15-30)25-32(27-46-29)31-21-22-34-38(26-31)58-44(49-34)50-40(54)20-10-3-2-8-16-33(52)17-9-5-13-23-45-39(53)19-12-11-18-37-42-36(28-57-37)48-43(56)51-42/h4,6-7,14-15,21-22,25-27,36-37,42H,2-3,5,8-13,16-20,23-24,28H2,1H3,(H,45,53)(H,47,55)(H2,48,51,56)(H,49,50,54)/t36-,37-,42-/m0/s1.
What are the key properties of 13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide?
13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide has a molecular weight of 826.10 g/mol, XLogP of 8.10, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[6-methyl-5-[(2-phenylacetyl)amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-8-oxotridecanamide is sourced from PubChem (CID 158944965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).