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

C24H23N5O5 — CID 71536407

IUPACN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide
SMILESNC(=O)C(Cc1cnc[nH]1)NC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C24H23N5O5/c25-24(33)21(12-19-13-26-14-27-19)29-22(31)2-1-11-34-20-9-5-17(6-10-20)23(32)16-3-7-18(8-4-16)28-15-30/h3-10,13-14,21H,1-2,11-12H2,(H2,25,33)(H,26,27)(H,29,31)
InChIKeyNLLHXVYYUNSIAG-UHFFFAOYSA-N
MW461.48 g/mol
LogP1.98
Rot. Bonds12

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

N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide (PubChem CID 71536407) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide.

Molecular Properties

Compound NameN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide
PubChem CID71536407
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC NameN-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide
SMILESNC(=O)C(Cc1cnc[nH]1)NC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C24H23N5O5/c25-24(33)21(12-19-13-26-14-27-19)29-22(31)2-1-11-34-20-9-5-17(6-10-20)23(32)16-3-7-18(8-4-16)28-15-30/h3-10,13-14,21H,1-2,11-12H2,(H2,25,33)(H,26,27)(H,29,31)
InChIKeyNLLHXVYYUNSIAG-UHFFFAOYSA-N
XLogP1.98
TPSA156.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide
CID 71536403
3-[4-(4-aminobenzoyl)phenoxy]-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 144556805
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
5-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 123914113
(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 7282732
methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 103910192
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 129303297
(2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71362423
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]undecanamide
CID 46879316

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide?
The IUPAC name of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide (CID 71536407) is N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide.
What is the SMILES notation for N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide?
The canonical SMILES for N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide is NC(=O)C(Cc1cnc[nH]1)NC(=O)CCCOc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1.
What is the InChIKey of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide?
The InChIKey is NLLHXVYYUNSIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c25-24(33)21(12-19-13-26-14-27-19)29-22(31)2-1-11-34-20-9-5-17(6-10-20)23(32)16-3-7-18(8-4-16)28-15-30/h3-10,13-14,21H,1-2,11-12H2,(H2,25,33)(H,26,27)(H,29,31).
What are the key properties of N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide?
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide has a molecular weight of 461.48 g/mol, XLogP of 1.98, 12 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]-4-[4-(4-isocyanatobenzoyl)phenoxy]butanamide is sourced from PubChem (CID 71536407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).