N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide

C16H29F3N4O4S — CID 90768027

IUPACN-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide
SMILESN[C@@H](CCCCNC(=O)CCCNS(=O)(=O)CC(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C16H29F3N4O4S/c17-16(18,19)12-28(26,27)22-9-5-7-14(24)21-8-2-1-6-13(20)15(25)23-10-3-4-11-23/h13,22H,1-12,20H2,(H,21,24)/t13-/m0/s1
InChIKeySMAMVGGCPQTKTA-ZDUSSCGKSA-N
MW430.49 g/mol
LogP0.48
Rot. Bonds12

About N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide

N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide (PubChem CID 90768027) has the molecular formula C16H29F3N4O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide
PubChem CID90768027
Molecular FormulaC16H29F3N4O4S
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC NameN-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide
SMILESN[C@@H](CCCCNC(=O)CCCNS(=O)(=O)CC(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C16H29F3N4O4S/c17-16(18,19)12-28(26,27)22-9-5-7-14(24)21-8-2-1-6-13(20)15(25)23-10-3-4-11-23/h13,22H,1-12,20H2,(H,21,24)/t13-/m0/s1
InChIKeySMAMVGGCPQTKTA-ZDUSSCGKSA-N
XLogP0.48
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide?
The IUPAC name of N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide (CID 90768027) is N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide.
What is the SMILES notation for N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide?
The canonical SMILES for N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide is N[C@@H](CCCCNC(=O)CCCNS(=O)(=O)CC(F)(F)F)C(=O)N1CCCC1.
What is the InChIKey of N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide?
The InChIKey is SMAMVGGCPQTKTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29F3N4O4S/c17-16(18,19)12-28(26,27)22-9-5-7-14(24)21-8-2-1-6-13(20)15(25)23-10-3-4-11-23/h13,22H,1-12,20H2,(H,21,24)/t13-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide?
N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide has a molecular weight of 430.49 g/mol, XLogP of 0.48, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-oxo-6-pyrrolidin-1-ylhexyl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide is sourced from PubChem (CID 90768027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).