N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide

C40H66N8O10S2 — CID 162245047

IUPACN-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide
SMILESCC(CC=O)(CC=O)C(=O)NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CC1(C(=O)NCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC(O)C(O)C1
InChIInChI=1S/C20H34N4O5S.C20H32N4O5S/c1-20(9-13(25)14(26)10-20)18(28)22-8-4-7-21-16(27)6-3-2-5-15-17-12(11-30-15)23-19(29)24-17;1-20(7-11-25,8-12-26)18(28)22-10-4-9-21-16(27)6-3-2-5-15-17-14(13-30-15)23-19(29)24-17/h12-15,17,25-26H,2-11H2,1H3,(H,21,27)(H,22,28)(H2,23,24,29);11-12,14-15,17H,2-10,13H2,1H3,(H,21,27)(H,22,28)(H2,23,24,29)/t12-,13?,14?,15-,17-,20?;14-,15-,17-/m00/s1
InChIKeyZXFJPVKFIOYMQA-GHWAQURJSA-N
MW883.15 g/mol
LogP0.38
Rot. Bonds24

About N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide

N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide (PubChem CID 162245047) has the molecular formula C40H66N8O10S2 and a molecular weight of 883.15 g/mol. Its IUPAC name is N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide.

Molecular Properties

Compound NameN-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide
PubChem CID162245047
Molecular FormulaC40H66N8O10S2
Molecular Weight883.15 g/mol
Exact Mass882.43
IUPAC NameN-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide
SMILESCC(CC=O)(CC=O)C(=O)NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CC1(C(=O)NCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC(O)C(O)C1
InChIInChI=1S/C20H34N4O5S.C20H32N4O5S/c1-20(9-13(25)14(26)10-20)18(28)22-8-4-7-21-16(27)6-3-2-5-15-17-12(11-30-15)23-19(29)24-17;1-20(7-11-25,8-12-26)18(28)22-10-4-9-21-16(27)6-3-2-5-15-17-14(13-30-15)23-19(29)24-17/h12-15,17,25-26H,2-11H2,1H3,(H,21,27)(H,22,28)(H2,23,24,29);11-12,14-15,17H,2-10,13H2,1H3,(H,21,27)(H,22,28)(H2,23,24,29)/t12-,13?,14?,15-,17-,20?;14-,15-,17-/m00/s1
InChIKeyZXFJPVKFIOYMQA-GHWAQURJSA-N
XLogP0.38
TPSA273.26 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.15
LogP ≤ 50.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide with MolForge

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Related Compounds

N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-2-(2-oxoethyl)pent-4-enamide
CID 134501792
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
tert-butyl N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]carbamate
CID 45038395
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
N-(3-hydrazinylpropyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123461079
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-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propyl]pentanamide
CID 21029191
tert-butyl N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 73196449
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
N-[3-(dimethylamino)propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 126553030

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide?
The IUPAC name of N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide (CID 162245047) is N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide.
What is the SMILES notation for N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide?
The canonical SMILES for N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide is CC(CC=O)(CC=O)C(=O)NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CC1(C(=O)NCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC(O)C(O)C1.
What is the InChIKey of N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide?
The InChIKey is ZXFJPVKFIOYMQA-GHWAQURJSA-N. The full InChI is InChI=1S/C20H34N4O5S.C20H32N4O5S/c1-20(9-13(25)14(26)10-20)18(28)22-8-4-7-21-16(27)6-3-2-5-15-17-12(11-30-15)23-19(29)24-17;1-20(7-11-25,8-12-26)18(28)22-10-4-9-21-16(27)6-3-2-5-15-17-14(13-30-15)23-19(29)24-17/h12-15,17,25-26H,2-11H2,1H3,(H,21,27)(H,22,28)(H2,23,24,29);11-12,14-15,17H,2-10,13H2,1H3,(H,21,27)(H,22,28)(H2,23,24,29)/t12-,13?,14?,15-,17-,20?;14-,15-,17-/m00/s1.
What are the key properties of N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide?
N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide has a molecular weight of 883.15 g/mol, XLogP of 0.38, 24 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-3,4-dihydroxy-1-methylcyclopentane-1-carboxamide;N-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-2-methyl-4-oxo-2-(2-oxoethyl)butanamide is sourced from PubChem (CID 162245047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).