[(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid

C26H46N6O7S — CID 87613217

IUPAC[(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid
SMILESCN(CCN(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)O)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C26H46N6O7S/c1-26(2,3)39-25(38)27-13-9-8-10-17(29-24(36)37)22(34)32(5)15-14-31(4)20(33)12-7-6-11-19-21-18(16-40-19)28-23(35)30-21/h17-19,21,29H,6-16H2,1-5H3,(H,27,38)(H,36,37)(H2,28,30,35)/t17-,18+,19+,21+/m0/s1
InChIKeyJBLAVFBBMBJQNJ-QEUVDIPISA-N
MW586.76 g/mol
LogP1.96
Rot. Bonds15

About [(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid

[(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid (PubChem CID 87613217) has the molecular formula C26H46N6O7S and a molecular weight of 586.76 g/mol. Its IUPAC name is [(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid
PubChem CID87613217
Molecular FormulaC26H46N6O7S
Molecular Weight586.76 g/mol
Exact Mass586.31
IUPAC Name[(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid
SMILESCN(CCN(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)O)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C26H46N6O7S/c1-26(2,3)39-25(38)27-13-9-8-10-17(29-24(36)37)22(34)32(5)15-14-31(4)20(33)12-7-6-11-19-21-18(16-40-19)28-23(35)30-21/h17-19,21,29H,6-16H2,1-5H3,(H,27,38)(H,36,37)(H2,28,30,35)/t17-,18+,19+,21+/m0/s1
InChIKeyJBLAVFBBMBJQNJ-QEUVDIPISA-N
XLogP1.96
TPSA169.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.76
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid with MolForge

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Related Compounds

benzyl N-[(2S)-1-[2-[5-[(3aR,4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 143620562
(2R)-6-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 124931395
tert-butyl N-[[4-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylcarbamoyl]phenyl]methyl]carbamate
CID 171721136
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
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
tert-butyl N-[(2S)-1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 54238794
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-(methylamino)ethyl]pentanamide
CID 22942189
tert-butyl N-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 58747046
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 56647427
tert-butyl N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 10600603
tert-butyl N-[6-[[6-[[(5S)-6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 118501322

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid (CID 87613217) is [(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid is CN(CCN(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)O)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.
What is the InChIKey of [(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid?
The InChIKey is JBLAVFBBMBJQNJ-QEUVDIPISA-N. The full InChI is InChI=1S/C26H46N6O7S/c1-26(2,3)39-25(38)27-13-9-8-10-17(29-24(36)37)22(34)32(5)15-14-31(4)20(33)12-7-6-11-19-21-18(16-40-19)28-23(35)30-21/h17-19,21,29H,6-16H2,1-5H3,(H,27,38)(H,36,37)(H2,28,30,35)/t17-,18+,19+,21+/m0/s1.
What are the key properties of [(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid?
[(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid has a molecular weight of 586.76 g/mol, XLogP of 1.96, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 87613217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).