(4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

C28H37N7O9 — CID 175717346

IUPAC(4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
SMILESN[C@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H37N7O9/c29-18(14-36)27(42)35-10-4-7-22(35)26(41)33-20(12-17-13-30-15-31-17)25(40)32-19(8-9-23(37)38)24(39)34-21(28(43)44)11-16-5-2-1-3-6-16/h1-3,5-6,13,15,18-22,36H,4,7-12,14,29H2,(H,30,31)(H,32,40)(H,33,41)(H,34,39)(H,37,38)(H,43,44)/t18-,19-,20-,21+,22-/m1/s1
InChIKeyLRYWVJAPMNWFSE-CSEOROSGSA-N
MW615.64 g/mol
LogP-2.09
Rot. Bonds16

About (4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

(4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid (PubChem CID 175717346) has the molecular formula C28H37N7O9 and a molecular weight of 615.64 g/mol. Its IUPAC name is (4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
PubChem CID175717346
Molecular FormulaC28H37N7O9
Molecular Weight615.64 g/mol
Exact Mass615.27
IUPAC Name(4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
SMILESN[C@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H37N7O9/c29-18(14-36)27(42)35-10-4-7-22(35)26(41)33-20(12-17-13-30-15-31-17)25(40)32-19(8-9-23(37)38)24(39)34-21(28(43)44)11-16-5-2-1-3-6-16/h1-3,5-6,13,15,18-22,36H,4,7-12,14,29H2,(H,30,31)(H,32,40)(H,33,41)(H,34,39)(H,37,38)(H,43,44)/t18-,19-,20-,21+,22-/m1/s1
InChIKeyLRYWVJAPMNWFSE-CSEOROSGSA-N
XLogP-2.09
TPSA257.14 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 5-2.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19758790
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11520073
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742879
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238303
4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18252197
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18498379
2-[[4-amino-2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18742749
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 71378460
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18742865
2-[[2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22906219
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 71361890
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 19758791

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid (CID 175717346) is (4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid is N[C@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?
The InChIKey is LRYWVJAPMNWFSE-CSEOROSGSA-N. The full InChI is InChI=1S/C28H37N7O9/c29-18(14-36)27(42)35-10-4-7-22(35)26(41)33-20(12-17-13-30-15-31-17)25(40)32-19(8-9-23(37)38)24(39)34-21(28(43)44)11-16-5-2-1-3-6-16/h1-3,5-6,13,15,18-22,36H,4,7-12,14,29H2,(H,30,31)(H,32,40)(H,33,41)(H,34,39)(H,37,38)(H,43,44)/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of (4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid?
(4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid has a molecular weight of 615.64 g/mol, XLogP of -2.09, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2R)-2-[[(2R)-1-[(2R)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175717346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).