N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide

C17H23N5O3 — CID 46985006

IUPACN-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(=O)[C@@H](N)Cc2cnc[nH]2)cc1OC
InChIInChI=1S/C17H23N5O3/c1-3-4-16(23)22-14-6-5-11(8-15(14)25-2)21-17(24)13(18)7-12-9-19-10-20-12/h5-6,8-10,13H,3-4,7,18H2,1-2H3,(H,19,20)(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyDLDNCUXYWUFVBB-ZDUSSCGKSA-N
MW345.40 g/mol
LogP1.67
Rot. Bonds8

About N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide

N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide (PubChem CID 46985006) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide
PubChem CID46985006
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC NameN-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(=O)[C@@H](N)Cc2cnc[nH]2)cc1OC
InChIInChI=1S/C17H23N5O3/c1-3-4-16(23)22-14-6-5-11(8-15(14)25-2)21-17(24)13(18)7-12-9-19-10-20-12/h5-6,8-10,13H,3-4,7,18H2,1-2H3,(H,19,20)(H,21,24)(H,22,23)/t13-/m0/s1
InChIKeyDLDNCUXYWUFVBB-ZDUSSCGKSA-N
XLogP1.67
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide?
The IUPAC name of N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide (CID 46985006) is N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide.
What is the SMILES notation for N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide?
The canonical SMILES for N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide is CCCC(=O)Nc1ccc(NC(=O)[C@@H](N)Cc2cnc[nH]2)cc1OC.
What is the InChIKey of N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide?
The InChIKey is DLDNCUXYWUFVBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-3-4-16(23)22-14-6-5-11(8-15(14)25-2)21-17(24)13(18)7-12-9-19-10-20-12/h5-6,8-10,13H,3-4,7,18H2,1-2H3,(H,19,20)(H,21,24)(H,22,23)/t13-/m0/s1.
What are the key properties of N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide?
N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide has a molecular weight of 345.40 g/mol, XLogP of 1.67, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide is sourced from PubChem (CID 46985006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).