N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid

C68H116N14O18S3 — CID 158713302

About N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid

N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid (PubChem CID 158713302) has the molecular formula C68H116N14O18S3 and a molecular weight of 1513.96 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid
• PubChem CID: 158713302
• Molecular Formula: C68H116N14O18S3
• Molecular Weight: 1513.96 g/mol
• Exact Mass: 1512.78
• IUPAC Name: N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)NCCC(=O)N(CC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)CC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.CC(C)(C)OC(=O)NCCC(=O)N(CC(=O)O)CC(=O)O.NCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C42H70N8O9S2.C14H26N4O2S.C12H20N2O7/c1-42(2,3)59-41(58)45-23-20-36(55)50(24-28(51)14-6-4-12-21-43-34(53)18-10-8-16-32-37-30(26-60-32)46-39(56)48-37)25-29(52)15-7-5-13-22-44-35(54)19-11-9-17-33-38-31(27-61-33)47-40(57)49-38;15-7-3-4-8-16-12(19)6-2-1-5-11-13-10(9-21-11)17-14(20)18-13;1-12(2,3)21-11(20)13-5-4-8(15)14(6-9(16)17)7-10(18)19/h30-33,37-38H,4-27H2,1-3H3,(H,43,53)(H,44,54)(H,45,58)(H2,46,48,56)(H2,47,49,57);10-11,13H,1-9,15H2,(H,16,19)(H2,17,18,20);4-7H2,1-3H3,(H,13,20)(H,16,17)(H,18,19)
• InChIKey: IIZOGYQFJUQVGO-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 462.73 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 45
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.96
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?

The IUPAC name of N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid (CID 158713302) is N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid.

What is the SMILES notation for N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?

The canonical SMILES for N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid is CC(C)(C)OC(=O)NCCC(=O)N(CC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)CC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.CC(C)(C)OC(=O)NCCC(=O)N(CC(=O)O)CC(=O)O.NCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?

The InChIKey is IIZOGYQFJUQVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N8O9S2.C14H26N4O2S.C12H20N2O7/c1-42(2,3)59-41(58)45-23-20-36(55)50(24-28(51)14-6-4-12-21-43-34(53)18-10-8-16-32-37-30(26-60-32)46-39(56)48-37)25-29(52)15-7-5-13-22-44-35(54)19-11-9-17-33-38-31(27-61-33)47-40(57)49-38;15-7-3-4-8-16-12(19)6-2-1-5-11-13-10(9-21-11)17-14(20)18-13;1-12(2,3)21-11(20)13-5-4-8(15)14(6-9(16)17)7-10(18)19/h30-33,37-38H,4-27H2,1-3H3,(H,43,53)(H,44,54)(H,45,58)(H2,46,48,56)(H2,47,49,57);10-11,13H,1-9,15H2,(H,16,19)(H2,17,18,20);4-7H2,1-3H3,(H,13,20)(H,16,17)(H,18,19).

What are the key properties of N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?

N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid has a molecular weight of 1513.96 g/mol, XLogP of 4.14, 45 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminobutyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;tert-butyl N-[3-[bis[2-oxo-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptyl]amino]-3-oxopropyl]carbamate;2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid is sourced from PubChem (CID 158713302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).