1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid

C29H49N7O8 — CID 23090629

IUPAC1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1)C(=O)NC(C)C(=O)NCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C29H49N7O8/c1-6-17(4)24(28(42)33-18(5)25(39)32-15-23(38)36-12-8-10-21(36)29(43)44)35-22(37)14-31-26(40)20(13-16(2)3)34-27(41)19-9-7-11-30-19/h16-21,24,30H,6-15H2,1-5H3,(H,31,40)(H,32,39)(H,33,42)(H,34,41)(H,35,37)(H,43,44)
InChIKeyUEEOOBLMWGHTGQ-UHFFFAOYSA-N
MW623.75 g/mol
LogP-1.39
Rot. Bonds16

About 1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 23090629) has the molecular formula C29H49N7O8 and a molecular weight of 623.75 g/mol. Its IUPAC name is 1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID23090629
Molecular FormulaC29H49N7O8
Molecular Weight623.75 g/mol
Exact Mass623.36
IUPAC Name1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1)C(=O)NC(C)C(=O)NCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C29H49N7O8/c1-6-17(4)24(28(42)33-18(5)25(39)32-15-23(38)36-12-8-10-21(36)29(43)44)35-22(37)14-31-26(40)20(13-16(2)3)34-27(41)19-9-7-11-30-19/h16-21,24,30H,6-15H2,1-5H3,(H,31,40)(H,32,39)(H,33,42)(H,34,41)(H,35,37)(H,43,44)
InChIKeyUEEOOBLMWGHTGQ-UHFFFAOYSA-N
XLogP-1.39
TPSA215.14 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 5-1.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid (CID 23090629) is 1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1)C(=O)NC(C)C(=O)NCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UEEOOBLMWGHTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N7O8/c1-6-17(4)24(28(42)33-18(5)25(39)32-15-23(38)36-12-8-10-21(36)29(43)44)35-22(37)14-31-26(40)20(13-16(2)3)34-27(41)19-9-7-11-30-19/h16-21,24,30H,6-15H2,1-5H3,(H,31,40)(H,32,39)(H,33,42)(H,34,41)(H,35,37)(H,43,44).
What are the key properties of 1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 623.75 g/mol, XLogP of -1.39, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[3-methyl-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]propanoylamino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23090629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).