(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

C16H29N5O3S — CID 78321188

IUPAC(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
SMILESNC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCCC[C@H](N)C(=O)O)N1
InChIInChI=1S/C16H29N5O3S/c17-10(15(23)24)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(18)21-14/h10-12,14H,1-9,17H2,(H,19,22)(H,23,24)(H3,18,20,21)/t10-,11-,12-,14-/m0/s1
InChIKeyXLEWGYNJXGQGHL-MNXVOIDGSA-N
MW371.51 g/mol
LogP0.02
Rot. Bonds11

About (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

(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 (PubChem CID 78321188) has the molecular formula C16H29N5O3S and a molecular weight of 371.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID78321188
Molecular FormulaC16H29N5O3S
Molecular Weight371.51 g/mol
Exact Mass371.20
IUPAC Name(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
SMILESNC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCCC[C@H](N)C(=O)O)N1
InChIInChI=1S/C16H29N5O3S/c17-10(15(23)24)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(18)21-14/h10-12,14H,1-9,17H2,(H,19,22)(H,23,24)(H3,18,20,21)/t10-,11-,12-,14-/m0/s1
InChIKeyXLEWGYNJXGQGHL-MNXVOIDGSA-N
XLogP0.02
TPSA142.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCCC[C@H](N)C(=O)O)N1.
What is the InChIKey of (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?
The InChIKey is XLEWGYNJXGQGHL-MNXVOIDGSA-N. The full InChI is InChI=1S/C16H29N5O3S/c17-10(15(23)24)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(18)21-14/h10-12,14H,1-9,17H2,(H,19,22)(H,23,24)(H3,18,20,21)/t10-,11-,12-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.51 g/mol, XLogP of 0.02, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 78321188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).