[(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium

C17H28N5O4S+ — CID 163926501

IUPAC[(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
SMILESC#[N+][C@]12NC(=O)N[C@H]1CSC2CCCCC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C17H27N5O4S/c1-19-17-12(21-16(26)22-17)10-27-13(17)7-2-3-8-14(23)20-9-5-4-6-11(18)15(24)25/h1,11-13H,2-10,18H2,(H3-,20,21,22,23,24,25,26)/p+1/t11?,12-,13?,17-/m0/s1
InChIKeyBHTRTIZOWSEQPD-JDSMKDRWSA-O
MW398.51 g/mol
LogP0.70
Rot. Bonds11

About [(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium

[(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium (PubChem CID 163926501) has the molecular formula C17H28N5O4S+ and a molecular weight of 398.51 g/mol. Its IUPAC name is [(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
PubChem CID163926501
Molecular FormulaC17H28N5O4S+
Molecular Weight398.51 g/mol
Exact Mass398.19
IUPAC Name[(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
SMILESC#[N+][C@]12NC(=O)N[C@H]1CSC2CCCCC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C17H27N5O4S/c1-19-17-12(21-16(26)22-17)10-27-13(17)7-2-3-8-14(23)20-9-5-4-6-11(18)15(24)25/h1,11-13H,2-10,18H2,(H3-,20,21,22,23,24,25,26)/p+1/t11?,12-,13?,17-/m0/s1
InChIKeyBHTRTIZOWSEQPD-JDSMKDRWSA-O
XLogP0.70
TPSA137.91 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,6aR)-4-[5-(5-aminopentylamino)-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
CID 163507593
5-[(3aR,6aS)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-[(5S)-5-(methylamino)-6-oxoheptyl]pentanamide
CID 163721118
6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid;carbanylium;ethane-1,2-diamine;platinum
CID 58992293
(2S)-6-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid
CID 78321188
5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 147769735
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
2-amino-N-ethyl-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
CID 122236782
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate
CID 87395731

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?
The IUPAC name of [(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium (CID 163926501) is [(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium.
What is the SMILES notation for [(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?
The canonical SMILES for [(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium is C#[N+][C@]12NC(=O)N[C@H]1CSC2CCCCC(=O)NCCCCC(N)C(=O)O.
What is the InChIKey of [(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?
The InChIKey is BHTRTIZOWSEQPD-JDSMKDRWSA-O. The full InChI is InChI=1S/C17H27N5O4S/c1-19-17-12(21-16(26)22-17)10-27-13(17)7-2-3-8-14(23)20-9-5-4-6-11(18)15(24)25/h1,11-13H,2-10,18H2,(H3-,20,21,22,23,24,25,26)/p+1/t11?,12-,13?,17-/m0/s1.
What are the key properties of [(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?
[(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium has a molecular weight of 398.51 g/mol, XLogP of 0.70, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-4-[5-[(5-amino-5-carboxypentyl)amino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium is sourced from PubChem (CID 163926501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).