2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide

C100H184N34O16S3 — CID 159835710

About 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide

2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide (PubChem CID 159835710) has the molecular formula C100H184N34O16S3 and a molecular weight of 2214.99 g/mol. Its IUPAC name is 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide
• PubChem CID: 159835710
• Molecular Formula: C100H184N34O16S3
• Molecular Weight: 2214.99 g/mol
• Exact Mass: 2213.38
• IUPAC Name: 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide
• SMILES: CCCCCC(NC(=O)C(CCC/N=C(\C)N)NC(=O)C(CCC/N=C(\C)N)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NC.CNC(=O)C(CCCCN)NC(=O)C(CCC/N=C(\C)N)NC(=O)C(CCC/N=C(\C)N)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CNC(=O)C(CCCCNC(=O)C(N)CCCCN)NC(=O)C(CCC/N=C(\C)N)NC(=O)C(CCC/N=C(\C)N)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C37H69N13O6S.C32H58N10O5S.C31H57N11O5S/c1-23(39)43-20-10-14-27(46-31(51)17-5-4-16-30-32-29(22-57-30)49-37(56)50-32)35(54)48-28(15-11-21-44-24(2)40)36(55)47-26(34(53)42-3)13-7-9-19-45-33(52)25(41)12-6-8-18-38;1-5-6-7-12-22(29(44)35-4)39-31(46)24(14-11-18-37-21(3)34)40-30(45)23(13-10-17-36-20(2)33)38-27(43)16-9-8-15-26-28-25(19-48-26)41-32(47)42-28;1-19(33)36-16-8-11-22(38-26(43)14-5-4-13-25-27-24(18-48-25)41-31(47)42-27)29(45)40-23(12-9-17-37-20(2)34)30(46)39-21(28(44)35-3)10-6-7-15-32/h25-30,32H,4-22,38,41H2,1-3H3,(H2,39,43)(H2,40,44)(H,42,53)(H,45,52)(H,46,51)(H,47,55)(H,48,54)(H2,49,50,56);22-26,28H,5-19H2,1-4H3,(H2,33,36)(H2,34,37)(H,35,44)(H,38,43)(H,39,46)(H,40,45)(H2,41,42,47);21-25,27H,4-18,32H2,1-3H3,(H2,33,36)(H2,34,37)(H,35,44)(H,38,43)(H,39,46)(H,40,45)(H2,41,42,47)/t25?,26?,27?,28?,29-,30-,32-;22?,23?,24?,25-,26-,28-;21?,22?,23?,24-,25-,27-/m000/s1
• InChIKey: NOAUMRHMCMOTRR-XMZRWHQVSA-N
• XLogP: -0.87
• TPSA: 810.03 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 28
• Rotatable Bonds: 75
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2214.99
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide?

The IUPAC name of 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide (CID 159835710) is 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide.

What is the SMILES notation for 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide?

The canonical SMILES for 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide is CCCCCC(NC(=O)C(CCC/N=C(\C)N)NC(=O)C(CCC/N=C(\C)N)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NC.CNC(=O)C(CCCCN)NC(=O)C(CCC/N=C(\C)N)NC(=O)C(CCC/N=C(\C)N)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CNC(=O)C(CCCCNC(=O)C(N)CCCCN)NC(=O)C(CCC/N=C(\C)N)NC(=O)C(CCC/N=C(\C)N)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide?

The InChIKey is NOAUMRHMCMOTRR-XMZRWHQVSA-N. The full InChI is InChI=1S/C37H69N13O6S.C32H58N10O5S.C31H57N11O5S/c1-23(39)43-20-10-14-27(46-31(51)17-5-4-16-30-32-29(22-57-30)49-37(56)50-32)35(54)48-28(15-11-21-44-24(2)40)36(55)47-26(34(53)42-3)13-7-9-19-45-33(52)25(41)12-6-8-18-38;1-5-6-7-12-22(29(44)35-4)39-31(46)24(14-11-18-37-21(3)34)40-30(45)23(13-10-17-36-20(2)33)38-27(43)16-9-8-15-26-28-25(19-48-26)41-32(47)42-28;1-19(33)36-16-8-11-22(38-26(43)14-5-4-13-25-27-24(18-48-25)41-31(47)42-27)29(45)40-23(12-9-17-37-20(2)34)30(46)39-21(28(44)35-3)10-6-7-15-32/h25-30,32H,4-22,38,41H2,1-3H3,(H2,39,43)(H2,40,44)(H,42,53)(H,45,52)(H,46,51)(H,47,55)(H,48,54)(H2,49,50,56);22-26,28H,5-19H2,1-4H3,(H2,33,36)(H2,34,37)(H,35,44)(H,38,43)(H,39,46)(H,40,45)(H2,41,42,47);21-25,27H,4-18,32H2,1-3H3,(H2,33,36)(H2,34,37)(H,35,44)(H,38,43)(H,39,46)(H,40,45)(H2,41,42,47)/t25?,26?,27?,28?,29-,30-,32-;22?,23?,24?,25-,26-,28-;21?,22?,23?,24-,25-,27-/m000/s1.

What are the key properties of 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide?

2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide has a molecular weight of 2214.99 g/mol, XLogP of -0.87, 75 rotatable bonds, 28 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-amino-N-methylhexanamide;N-[5-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]-2,6-diaminohexanamide;2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(1-aminoethylideneamino)pentanoyl]amino]-5-(1-aminoethylideneamino)pentanoyl]amino]-N-methylheptanamide is sourced from PubChem (CID 159835710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).