(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid

C29H50N6O7 — CID 68809282

IUPAC(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@](CC(C)C)(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C29H50N6O7/c1-18(2)14-21(30-23(36)17-34-12-10-33(7)11-13-34)26(39)31-22(15-19(3)4)27(40)32-29(28(41)42,16-20(5)6)35-24(37)8-9-25(35)38/h18-22H,8-17H2,1-7H3,(H,30,36)(H,31,39)(H,32,40)(H,41,42)/t21-,22-,29-/m0/s1
InChIKeyIJYIAEHRKNCSLY-SYZUXVNWSA-N
MW594.75 g/mol
LogP0.39
Rot. Bonds15

About (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid

(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 68809282) has the molecular formula C29H50N6O7 and a molecular weight of 594.75 g/mol. Its IUPAC name is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
PubChem CID68809282
Molecular FormulaC29H50N6O7
Molecular Weight594.75 g/mol
Exact Mass594.37
IUPAC Name(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@](CC(C)C)(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C29H50N6O7/c1-18(2)14-21(30-23(36)17-34-12-10-33(7)11-13-34)26(39)31-22(15-19(3)4)27(40)32-29(28(41)42,16-20(5)6)35-24(37)8-9-25(35)38/h18-22H,8-17H2,1-7H3,(H,30,36)(H,31,39)(H,32,40)(H,41,42)/t21-,22-,29-/m0/s1
InChIKeyIJYIAEHRKNCSLY-SYZUXVNWSA-N
XLogP0.39
TPSA168.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid (CID 68809282) is (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@](CC(C)C)(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid?
The InChIKey is IJYIAEHRKNCSLY-SYZUXVNWSA-N. The full InChI is InChI=1S/C29H50N6O7/c1-18(2)14-21(30-23(36)17-34-12-10-33(7)11-13-34)26(39)31-22(15-19(3)4)27(40)32-29(28(41)42,16-20(5)6)35-24(37)8-9-25(35)38/h18-22H,8-17H2,1-7H3,(H,30,36)(H,31,39)(H,32,40)(H,41,42)/t21-,22-,29-/m0/s1.
What are the key properties of (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid?
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 594.75 g/mol, XLogP of 0.39, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 68809282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).