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

C27H41N5O5S — CID 171721136

IUPACtert-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
SMILESCN(CCN(C)C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C27H41N5O5S/c1-27(2,3)37-26(36)28-16-18-10-12-19(13-11-18)24(34)32(5)15-14-31(4)22(33)9-7-6-8-21-23-20(17-38-21)29-25(35)30-23/h10-13,20-21,23H,6-9,14-17H2,1-5H3,(H,28,36)(H2,29,30,35)/t20-,21-,23-/m0/s1
InChIKeyMDWKDRRFTAZURI-FUDKSRODSA-N
MW547.72 g/mol
LogP2.97
Rot. Bonds11

About 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

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 (PubChem CID 171721136) has the molecular formula C27H41N5O5S and a molecular weight of 547.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171721136
Molecular FormulaC27H41N5O5S
Molecular Weight547.72 g/mol
Exact Mass547.28
IUPAC Nametert-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
SMILESCN(CCN(C)C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C27H41N5O5S/c1-27(2,3)37-26(36)28-16-18-10-12-19(13-11-18)24(34)32(5)15-14-31(4)22(33)9-7-6-8-21-23-20(17-38-21)29-25(35)30-23/h10-13,20-21,23H,6-9,14-17H2,1-5H3,(H,28,36)(H2,29,30,35)/t20-,21-,23-/m0/s1
InChIKeyMDWKDRRFTAZURI-FUDKSRODSA-N
XLogP2.97
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
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
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
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-[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 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
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
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
CID 55934663
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-(dimethylaminodiazenyl)phenyl]methyl]pentanamide
CID 10431351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN(C)C(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of 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?
The InChIKey is MDWKDRRFTAZURI-FUDKSRODSA-N. The full InChI is InChI=1S/C27H41N5O5S/c1-27(2,3)37-26(36)28-16-18-10-12-19(13-11-18)24(34)32(5)15-14-31(4)22(33)9-7-6-8-21-23-20(17-38-21)29-25(35)30-23/h10-13,20-21,23H,6-9,14-17H2,1-5H3,(H,28,36)(H2,29,30,35)/t20-,21-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 547.72 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171721136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).