(2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide

C23H32N4O3 — CID 160509928

IUPAC(2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide
SMILESCC(=O)[C@H](CCCN)CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C23H32N4O3/c1-16(11-18-7-4-3-5-8-18)23(30)27-21(13-20-14-25-15-26-20)22(29)12-19(17(2)28)9-6-10-24/h3-5,7-8,14-16,19,21H,6,9-13,24H2,1-2H3,(H,25,26)(H,27,30)/t16-,19+,21-/m0/s1
InChIKeyFSQJWEGFSKVGFE-SCWSEQNSSA-N
MW412.53 g/mol
LogP2.22
Rot. Bonds13

About (2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide

(2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide (PubChem CID 160509928) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide
PubChem CID160509928
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name(2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide
SMILESCC(=O)[C@H](CCCN)CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C23H32N4O3/c1-16(11-18-7-4-3-5-8-18)23(30)27-21(13-20-14-25-15-26-20)22(29)12-19(17(2)28)9-6-10-24/h3-5,7-8,14-16,19,21H,6,9-13,24H2,1-2H3,(H,25,26)(H,27,30)/t16-,19+,21-/m0/s1
InChIKeyFSQJWEGFSKVGFE-SCWSEQNSSA-N
XLogP2.22
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18237963
2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18307678
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18307717
4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18305544
2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18492863
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18302498
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 10534441
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18307837
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 10283498
4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265860
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide (CID 160509928) is (2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide is CC(=O)[C@H](CCCN)CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)Cc1ccccc1.
What is the InChIKey of (2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide?
The InChIKey is FSQJWEGFSKVGFE-SCWSEQNSSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-16(11-18-7-4-3-5-8-18)23(30)27-21(13-20-14-25-15-26-20)22(29)12-19(17(2)28)9-6-10-24/h3-5,7-8,14-16,19,21H,6,9-13,24H2,1-2H3,(H,25,26)(H,27,30)/t16-,19+,21-/m0/s1.
What are the key properties of (2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide?
(2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide has a molecular weight of 412.53 g/mol, XLogP of 2.22, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide is sourced from PubChem (CID 160509928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).