(2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C40H58N10O6S2 — CID 58911947

IUPAC(2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCN(C(=O)CCCCCNC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)CC1
InChIInChI=1S/C40H58N10O6S2/c1-25(41-2)36(53)44-34(39(55)50-21-11-14-29(50)37(54)46-38-33(47-48-58-38)26-12-5-3-6-13-26)27-18-22-49(23-19-27)32(52)17-7-4-10-20-42-31(51)16-9-8-15-30-35-28(24-57-30)43-40(56)45-35/h3,5-6,12-13,25,27-30,34-35,41H,4,7-11,14-24H2,1-2H3,(H,42,51)(H,44,53)(H,46,54)(H2,43,45,56)/t25-,28-,29-,30?,34-,35-/m0/s1
InChIKeyLGTRQOIAPOBGLE-DQXSANRNSA-N
MW839.10 g/mol
LogP2.87
Rot. Bonds19

About (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 58911947) has the molecular formula C40H58N10O6S2 and a molecular weight of 839.10 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID58911947
Molecular FormulaC40H58N10O6S2
Molecular Weight839.10 g/mol
Exact Mass838.40
IUPAC Name(2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCN(C(=O)CCCCCNC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)CC1
InChIInChI=1S/C40H58N10O6S2/c1-25(41-2)36(53)44-34(39(55)50-21-11-14-29(50)37(54)46-38-33(47-48-58-38)26-12-5-3-6-13-26)27-18-22-49(23-19-27)32(52)17-7-4-10-20-42-31(51)16-9-8-15-30-35-28(24-57-30)43-40(56)45-35/h3,5-6,12-13,25,27-30,34-35,41H,4,7-11,14-24H2,1-2H3,(H,42,51)(H,44,53)(H,46,54)(H2,43,45,56)/t25-,28-,29-,30?,34-,35-/m0/s1
InChIKeyLGTRQOIAPOBGLE-DQXSANRNSA-N
XLogP2.87
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.10
LogP ≤ 52.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 58911947) is (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCN(C(=O)CCCCCNC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)CC1.
What is the InChIKey of (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is LGTRQOIAPOBGLE-DQXSANRNSA-N. The full InChI is InChI=1S/C40H58N10O6S2/c1-25(41-2)36(53)44-34(39(55)50-21-11-14-29(50)37(54)46-38-33(47-48-58-38)26-12-5-3-6-13-26)27-18-22-49(23-19-27)32(52)17-7-4-10-20-42-31(51)16-9-8-15-30-35-28(24-57-30)43-40(56)45-35/h3,5-6,12-13,25,27-30,34-35,41H,4,7-11,14-24H2,1-2H3,(H,42,51)(H,44,53)(H,46,54)(H2,43,45,56)/t25-,28-,29-,30?,34-,35-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 839.10 g/mol, XLogP of 2.87, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[1-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyl]piperidin-4-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).