3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid

C26H48N4O6 — CID 59967418

IUPAC3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid
SMILESCCC(CC(=O)O)OC(=O)[C@@H](NC[C@@H](CC(C)C)NC(=O)[C@H](CC)N1CCN(C)CC1=O)C(C)CC
InChIInChI=1S/C26H48N4O6/c1-8-18(6)24(26(35)36-20(9-2)14-23(32)33)27-15-19(13-17(4)5)28-25(34)21(10-3)30-12-11-29(7)16-22(30)31/h17-21,24,27H,8-16H2,1-7H3,(H,28,34)(H,32,33)/t18?,19-,20?,21+,24+/m1/s1
InChIKeyFQSCQEJEUXNRRO-KCLJBARFSA-N
MW512.69 g/mol
LogP1.87
Rot. Bonds16

About 3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid

3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid (PubChem CID 59967418) has the molecular formula C26H48N4O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is 3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid.

Molecular Properties

Compound Name3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid
PubChem CID59967418
Molecular FormulaC26H48N4O6
Molecular Weight512.69 g/mol
Exact Mass512.36
IUPAC Name3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid
SMILESCCC(CC(=O)O)OC(=O)[C@@H](NC[C@@H](CC(C)C)NC(=O)[C@H](CC)N1CCN(C)CC1=O)C(C)CC
InChIInChI=1S/C26H48N4O6/c1-8-18(6)24(26(35)36-20(9-2)14-23(32)33)27-15-19(13-17(4)5)28-25(34)21(10-3)30-12-11-29(7)16-22(30)31/h17-21,24,27H,8-16H2,1-7H3,(H,28,34)(H,32,33)/t18?,19-,20?,21+,24+/m1/s1
InChIKeyFQSCQEJEUXNRRO-KCLJBARFSA-N
XLogP1.87
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid?
The IUPAC name of 3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid (CID 59967418) is 3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid.
What is the SMILES notation for 3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid?
The canonical SMILES for 3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid is CCC(CC(=O)O)OC(=O)[C@@H](NC[C@@H](CC(C)C)NC(=O)[C@H](CC)N1CCN(C)CC1=O)C(C)CC.
What is the InChIKey of 3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid?
The InChIKey is FQSCQEJEUXNRRO-KCLJBARFSA-N. The full InChI is InChI=1S/C26H48N4O6/c1-8-18(6)24(26(35)36-20(9-2)14-23(32)33)27-15-19(13-17(4)5)28-25(34)21(10-3)30-12-11-29(7)16-22(30)31/h17-21,24,27H,8-16H2,1-7H3,(H,28,34)(H,32,33)/t18?,19-,20?,21+,24+/m1/s1.
What are the key properties of 3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid?
3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid has a molecular weight of 512.69 g/mol, XLogP of 1.87, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pentyl]amino]pentanoyl]oxypentanoic acid is sourced from PubChem (CID 59967418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).