3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid

C29H43N3O8 — CID 162971096

IUPAC3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid
SMILESCCC(C)C(=O)NC(Cc1ccccc1)C(=O)OC(CC(=O)O)C1C(OC(C)=O)CCN1C(=O)C(N)C(C)CC
InChIInChI=1S/C29H43N3O8/c1-6-17(3)25(30)28(37)32-14-13-22(39-19(5)33)26(32)23(16-24(34)35)40-29(38)21(31-27(36)18(4)7-2)15-20-11-9-8-10-12-20/h8-12,17-18,21-23,25-26H,6-7,13-16,30H2,1-5H3,(H,31,36)(H,34,35)
InChIKeyKDRFDFHEXHCZKC-UHFFFAOYSA-N
MW561.68 g/mol
LogP2.05
Rot. Bonds14

About 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid

3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid (PubChem CID 162971096) has the molecular formula C29H43N3O8 and a molecular weight of 561.68 g/mol. Its IUPAC name is 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid
PubChem CID162971096
Molecular FormulaC29H43N3O8
Molecular Weight561.68 g/mol
Exact Mass561.31
IUPAC Name3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid
SMILESCCC(C)C(=O)NC(Cc1ccccc1)C(=O)OC(CC(=O)O)C1C(OC(C)=O)CCN1C(=O)C(N)C(C)CC
InChIInChI=1S/C29H43N3O8/c1-6-17(3)25(30)28(37)32-14-13-22(39-19(5)33)26(32)23(16-24(34)35)40-29(38)21(31-27(36)18(4)7-2)15-20-11-9-8-10-12-20/h8-12,17-18,21-23,25-26H,6-7,13-16,30H2,1-5H3,(H,31,36)(H,34,35)
InChIKeyKDRFDFHEXHCZKC-UHFFFAOYSA-N
XLogP2.05
TPSA165.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-[[2-(2-methylpropanoylamino)acetyl]amino]-3-phenylpropanoyl]oxypropanoic acid
CID 163111986
(3S)-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid
CID 139036297
(3S)-3-[(2S)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-3-[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid
CID 139036301
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18297262
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18297111
1-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 85165337
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18296613
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18296473
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 4599499
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18293704
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18296973
(2S,3S)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide;hydrochloride
CID 118816009

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid?
The IUPAC name of 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid (CID 162971096) is 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid.
What is the SMILES notation for 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid?
The canonical SMILES for 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid is CCC(C)C(=O)NC(Cc1ccccc1)C(=O)OC(CC(=O)O)C1C(OC(C)=O)CCN1C(=O)C(N)C(C)CC.
What is the InChIKey of 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid?
The InChIKey is KDRFDFHEXHCZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O8/c1-6-17(3)25(30)28(37)32-14-13-22(39-19(5)33)26(32)23(16-24(34)35)40-29(38)21(31-27(36)18(4)7-2)15-20-11-9-8-10-12-20/h8-12,17-18,21-23,25-26H,6-7,13-16,30H2,1-5H3,(H,31,36)(H,34,35).
What are the key properties of 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid?
3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid has a molecular weight of 561.68 g/mol, XLogP of 2.05, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyloxy-1-(2-amino-3-methylpentanoyl)pyrrolidin-2-yl]-3-[2-(2-methylbutanoylamino)-3-phenylpropanoyl]oxypropanoic acid is sourced from PubChem (CID 162971096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).