2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C26H37N5O9 — CID 18616076

IUPAC2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C26H37N5O9/c1-14(27)22(35)30-21(15(2)32)24(37)29-18(13-16-7-4-3-5-8-16)25(38)31-12-6-9-19(31)23(36)28-17(26(39)40)10-11-20(33)34/h3-5,7-8,14-15,17-19,21,32H,6,9-13,27H2,1-2H3,(H,28,36)(H,29,37)(H,30,35)(H,33,34)(H,39,40)
InChIKeyNGHQJLFGCFETKD-UHFFFAOYSA-N
MW563.61 g/mol
LogP-1.65
Rot. Bonds14

About 2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 18616076) has the molecular formula C26H37N5O9 and a molecular weight of 563.61 g/mol. Its IUPAC name is 2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID18616076
Molecular FormulaC26H37N5O9
Molecular Weight563.61 g/mol
Exact Mass563.26
IUPAC Name2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C26H37N5O9/c1-14(27)22(35)30-21(15(2)32)24(37)29-18(13-16-7-4-3-5-8-16)25(38)31-12-6-9-19(31)23(36)28-17(26(39)40)10-11-20(33)34/h3-5,7-8,14-15,17-19,21,32H,6,9-13,27H2,1-2H3,(H,28,36)(H,29,37)(H,30,35)(H,33,34)(H,39,40)
InChIKeyNGHQJLFGCFETKD-UHFFFAOYSA-N
XLogP-1.65
TPSA228.46 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 5-1.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 10234316
2-[[1-[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18239222
2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18240010
2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18238024
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18259957
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 175706615
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18238455
(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10234195
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18293704
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18297262
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 18616076) is 2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is CC(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)C(C)O.
What is the InChIKey of 2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is NGHQJLFGCFETKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O9/c1-14(27)22(35)30-21(15(2)32)24(37)29-18(13-16-7-4-3-5-8-16)25(38)31-12-6-9-19(31)23(36)28-17(26(39)40)10-11-20(33)34/h3-5,7-8,14-15,17-19,21,32H,6,9-13,27H2,1-2H3,(H,28,36)(H,29,37)(H,30,35)(H,33,34)(H,39,40).
What are the key properties of 2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 563.61 g/mol, XLogP of -1.65, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18616076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).