N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide

C24H23N5O4S — CID 71536403

IUPACN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide
SMILESCC(CC(=O)NC(Cc1cnc[nH]1)C(N)=O)Oc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C24H23N5O4S/c1-15(10-22(30)29-21(24(25)32)11-19-12-26-13-27-19)33-20-8-4-17(5-9-20)23(31)16-2-6-18(7-3-16)28-14-34/h2-9,12-13,15,21H,10-11H2,1H3,(H2,25,32)(H,26,27)(H,29,30)
InChIKeyLDJGZFPEMJYNNQ-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.75
Rot. Bonds11

About N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide

N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide (PubChem CID 71536403) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide.

Molecular Properties

Compound NameN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide
PubChem CID71536403
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC NameN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide
SMILESCC(CC(=O)NC(Cc1cnc[nH]1)C(N)=O)Oc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C24H23N5O4S/c1-15(10-22(30)29-21(24(25)32)11-19-12-26-13-27-19)33-20-8-4-17(5-9-20)23(31)16-2-6-18(7-3-16)28-14-34/h2-9,12-13,15,21H,10-11H2,1H3,(H2,25,32)(H,26,27)(H,29,30)
InChIKeyLDJGZFPEMJYNNQ-UHFFFAOYSA-N
XLogP2.75
TPSA139.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide
CID 71536407
3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 144556805
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
[4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831122
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831019
(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 7282732

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide?
The IUPAC name of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide (CID 71536403) is N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide.
What is the SMILES notation for N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide?
The canonical SMILES for N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide is CC(CC(=O)NC(Cc1cnc[nH]1)C(N)=O)Oc1ccc(C(=O)c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide?
The InChIKey is LDJGZFPEMJYNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-15(10-22(30)29-21(24(25)32)11-19-12-26-13-27-19)33-20-8-4-17(5-9-20)23(31)16-2-6-18(7-3-16)28-14-34/h2-9,12-13,15,21H,10-11H2,1H3,(H2,25,32)(H,26,27)(H,29,30).
What are the key properties of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide?
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide has a molecular weight of 477.55 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide is sourced from PubChem (CID 71536403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).