(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid

C23H27N7O6 — CID 153324860

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid
SMILESO=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C23H27N7O6/c31-20(6-7-26-23(35)36-12-15-4-2-1-3-5-15)29-18(8-16-10-24-13-27-16)21(32)30-19(22(33)34)9-17-11-25-14-28-17/h1-5,10-11,13-14,18-19H,6-9,12H2,(H,24,27)(H,25,28)(H,26,35)(H,29,31)(H,30,32)(H,33,34)/t18-,19-/m0/s1
InChIKeyHKLFWNQWZISHNJ-OALUTQOASA-N
MW497.51 g/mol
LogP0.29
Rot. Bonds13

About (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid (PubChem CID 153324860) has the molecular formula C23H27N7O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid
PubChem CID153324860
Molecular FormulaC23H27N7O6
Molecular Weight497.51 g/mol
Exact Mass497.20
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid
SMILESO=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C23H27N7O6/c31-20(6-7-26-23(35)36-12-15-4-2-1-3-5-15)29-18(8-16-10-24-13-27-16)21(32)30-19(22(33)34)9-17-11-25-14-28-17/h1-5,10-11,13-14,18-19H,6-9,12H2,(H,24,27)(H,25,28)(H,26,35)(H,29,31)(H,30,32)(H,33,34)/t18-,19-/m0/s1
InChIKeyHKLFWNQWZISHNJ-OALUTQOASA-N
XLogP0.29
TPSA191.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2R)-2-[3-(ethoxycarbonylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoate
CID 24889491
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
CID 70429510
CID 70429510
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 11193551
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495693
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 145455089
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251838
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid (CID 153324860) is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid is O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid?
The InChIKey is HKLFWNQWZISHNJ-OALUTQOASA-N. The full InChI is InChI=1S/C23H27N7O6/c31-20(6-7-26-23(35)36-12-15-4-2-1-3-5-15)29-18(8-16-10-24-13-27-16)21(32)30-19(22(33)34)9-17-11-25-14-28-17/h1-5,10-11,13-14,18-19H,6-9,12H2,(H,24,27)(H,25,28)(H,26,35)(H,29,31)(H,30,32)(H,33,34)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid has a molecular weight of 497.51 g/mol, XLogP of 0.29, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 153324860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).