5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide

C30H37ClN4O5S — CID 90829239

IUPAC5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide
SMILESCC(=CC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)NCCCCCCNC(=O)CCCCC1SCC2NC(=O)N[C@@H]21
InChIInChI=1S/C30H37ClN4O5S/c1-18(16-21-25(31)28(38)20-11-5-4-10-19(20)27(21)37)29(39)33-15-9-3-2-8-14-32-24(36)13-7-6-12-23-26-22(17-41-23)34-30(40)35-26/h4-5,10-11,16,22-23,26H,2-3,6-9,12-15,17H2,1H3,(H,32,36)(H,33,39)(H2,34,35,40)/t22?,23?,26-/m0/s1
InChIKeyGKVBJYSBUHBSEQ-JGZAQREWSA-N
MW601.17 g/mol
LogP4.02
Rot. Bonds14

About 5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide

5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide (PubChem CID 90829239) has the molecular formula C30H37ClN4O5S and a molecular weight of 601.17 g/mol. Its IUPAC name is 5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide
PubChem CID90829239
Molecular FormulaC30H37ClN4O5S
Molecular Weight601.17 g/mol
Exact Mass600.22
IUPAC Name5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide
SMILESCC(=CC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)NCCCCCCNC(=O)CCCCC1SCC2NC(=O)N[C@@H]21
InChIInChI=1S/C30H37ClN4O5S/c1-18(16-21-25(31)28(38)20-11-5-4-10-19(20)27(21)37)29(39)33-15-9-3-2-8-14-32-24(36)13-7-6-12-23-26-22(17-41-23)34-30(40)35-26/h4-5,10-11,16,22-23,26H,2-3,6-9,12-15,17H2,1H3,(H,32,36)(H,33,39)(H2,34,35,40)/t22?,23?,26-/m0/s1
InChIKeyGKVBJYSBUHBSEQ-JGZAQREWSA-N
XLogP4.02
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.17
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59583683
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-hexylpentanamide
CID 10520289
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
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
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
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
6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-sulfanylhexanamide
CID 146568429
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(6-sulfanyloxyhexyl)pentanamide
CID 163480338
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(iodoamino)-7-oxooctyl]pentanamide
CID 54317806
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide?
The IUPAC name of 5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide (CID 90829239) is 5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide.
What is the SMILES notation for 5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide?
The canonical SMILES for 5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide is CC(=CC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)NCCCCCCNC(=O)CCCCC1SCC2NC(=O)N[C@@H]21.
What is the InChIKey of 5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide?
The InChIKey is GKVBJYSBUHBSEQ-JGZAQREWSA-N. The full InChI is InChI=1S/C30H37ClN4O5S/c1-18(16-21-25(31)28(38)20-11-5-4-10-19(20)27(21)37)29(39)33-15-9-3-2-8-14-32-24(36)13-7-6-12-23-26-22(17-41-23)34-30(40)35-26/h4-5,10-11,16,22-23,26H,2-3,6-9,12-15,17H2,1H3,(H,32,36)(H,33,39)(H2,34,35,40)/t22?,23?,26-/m0/s1.
What are the key properties of 5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide?
5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide has a molecular weight of 601.17 g/mol, XLogP of 4.02, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]pentanamide is sourced from PubChem (CID 90829239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).