2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C27H38N4O7 — CID 139035701

IUPAC2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C27H38N4O7/c1-16(2)14-21(27(37)38)29-24(34)20(15-18-8-10-19(33)11-9-18)28-25(35)22-6-4-13-31(22)26(36)23-7-5-12-30(23)17(3)32/h8-11,16,20-23,33H,4-7,12-15H2,1-3H3,(H,28,35)(H,29,34)(H,37,38)
InChIKeyKQEQPUBSXXOUGC-UHFFFAOYSA-N
MW530.62 g/mol
LogP1.04
Rot. Bonds10

About 2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 139035701) has the molecular formula C27H38N4O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID139035701
Molecular FormulaC27H38N4O7
Molecular Weight530.62 g/mol
Exact Mass530.27
IUPAC Name2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C27H38N4O7/c1-16(2)14-21(27(37)38)29-24(34)20(15-18-8-10-19(33)11-9-18)28-25(35)22-6-4-13-31(22)26(36)23-7-5-12-30(23)17(3)32/h8-11,16,20-23,33H,4-7,12-15H2,1-3H3,(H,28,35)(H,29,34)(H,37,38)
InChIKeyKQEQPUBSXXOUGC-UHFFFAOYSA-N
XLogP1.04
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 175958806
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10054605
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14681104
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 175903845
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 19941546
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298644
2-[[2-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 21155752
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 10653711
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175987662
(2S)-4-methyl-2-[[(2S)-2-[[(2S)-1-oxaldehydoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 11080528
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 10210596
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18301829

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 139035701) is 2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is CC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is KQEQPUBSXXOUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O7/c1-16(2)14-21(27(37)38)29-24(34)20(15-18-8-10-19(33)11-9-18)28-25(35)22-6-4-13-31(22)26(36)23-7-5-12-30(23)17(3)32/h8-11,16,20-23,33H,4-7,12-15H2,1-3H3,(H,28,35)(H,29,34)(H,37,38).
What are the key properties of 2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 530.62 g/mol, XLogP of 1.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(1-acetylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 139035701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).