(2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide

C19H28N6O5S — CID 10297770

IUPAC(2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
SMILESC[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCCCc1cnc(N)[nH]1
InChIInChI=1S/C19H28N6O5S/c1-13(17(27)21-9-5-8-15-10-22-19(20)24-15)23-18(28)16(11-26)25-31(29,30)12-14-6-3-2-4-7-14/h2-4,6-7,10,13,16,25-26H,5,8-9,11-12H2,1H3,(H,21,27)(H,23,28)(H3,20,22,24)/t13-,16+/m0/s1
InChIKeyBHSRMFNXKDXSDE-XJKSGUPXSA-N
MW452.54 g/mol
LogP-0.97
Rot. Bonds12

About (2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide

(2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide (PubChem CID 10297770) has the molecular formula C19H28N6O5S and a molecular weight of 452.54 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
PubChem CID10297770
Molecular FormulaC19H28N6O5S
Molecular Weight452.54 g/mol
Exact Mass452.18
IUPAC Name(2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
SMILESC[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCCCc1cnc(N)[nH]1
InChIInChI=1S/C19H28N6O5S/c1-13(17(27)21-9-5-8-15-10-22-19(20)24-15)23-18(28)16(11-26)25-31(29,30)12-14-6-3-2-4-7-14/h2-4,6-7,10,13,16,25-26H,5,8-9,11-12H2,1H3,(H,21,27)(H,23,28)(H3,20,22,24)/t13-,16+/m0/s1
InChIKeyBHSRMFNXKDXSDE-XJKSGUPXSA-N
XLogP-0.97
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 5-0.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide?
The IUPAC name of (2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide (CID 10297770) is (2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide is C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCCCc1cnc(N)[nH]1.
What is the InChIKey of (2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide?
The InChIKey is BHSRMFNXKDXSDE-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H28N6O5S/c1-13(17(27)21-9-5-8-15-10-22-19(20)24-15)23-18(28)16(11-26)25-31(29,30)12-14-6-3-2-4-7-14/h2-4,6-7,10,13,16,25-26H,5,8-9,11-12H2,1H3,(H,21,27)(H,23,28)(H3,20,22,24)/t13-,16+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide?
(2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide has a molecular weight of 452.54 g/mol, XLogP of -0.97, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide is sourced from PubChem (CID 10297770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).