(2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide

C30H56N6O4 — CID 70960129

IUPAC(2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
SMILESCC[C@H](C)C1C(=O)N([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)CC(=O)N1C
InChIInChI=1S/C30H56N6O4/c1-4-24(2)28-30(40)36(23-27(38)34(28)3)25(15-12-13-17-31)29(39)33-18-14-10-8-6-5-7-9-11-16-26(37)35-21-19-32-20-22-35/h24-25,28,32H,4-23,31H2,1-3H3,(H,33,39)/t24-,25-,28?/m0/s1
InChIKeyGSYXVSMQYGUDEL-AMWOSJAMSA-N
MW564.82 g/mol
LogP2.26
Rot. Bonds19

About (2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide

(2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide (PubChem CID 70960129) has the molecular formula C30H56N6O4 and a molecular weight of 564.82 g/mol. Its IUPAC name is (2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
PubChem CID70960129
Molecular FormulaC30H56N6O4
Molecular Weight564.82 g/mol
Exact Mass564.44
IUPAC Name(2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide
SMILESCC[C@H](C)C1C(=O)N([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)CC(=O)N1C
InChIInChI=1S/C30H56N6O4/c1-4-24(2)28-30(40)36(23-27(38)34(28)3)25(15-12-13-17-31)29(39)33-18-14-10-8-6-5-7-9-11-16-26(37)35-21-19-32-20-22-35/h24-25,28,32H,4-23,31H2,1-3H3,(H,33,39)/t24-,25-,28?/m0/s1
InChIKeyGSYXVSMQYGUDEL-AMWOSJAMSA-N
XLogP2.26
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.82
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide with MolForge

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Related Compounds

(S)-2-((S)-4-((S)-2-((S)-3-Isobutyl-2-oxopiperazin-1-yl)-4-methylpentanoyl)-3-methyl-2-oxopiperazin-1-yl)pentanediamide
CID 71664643
Cyclohexanecarboxylic acid {1-[(cyclohexyl-methyl-carbamoyl)-methyl]-piperidin-4-yl}-amide
CID 6603003
(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)propylamino)-3-cyclohexyl-1-oxopropan-2-yl)butyramide
CID 52941697
cyclo[Aoda-Asp(tBu)(tBu)-Ile-D-Pip]
CID 56675096
N-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexanecarboxamide
CID 3237241
Tocris-1628
CID 6604894
Chemistry 67
CID 53299703
Npc 15437
CID 4548
cyclo[Aoda-Asp(decyl)(decyl)-Ile-D-Pip]
CID 56668202
4-methyl-N-[3-methyl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]cyclohexane-1-carboxamide
CID 3238870
4-methyl-N-(3-methyl-1-{[2-(4-methylpiperidin-1-yl)ethyl]amino}-1-oxobutan-2-yl)cyclohexanecarboxamide
CID 3243893
N-[3-(2-ethylpiperidin-1-yl)propyl]-N~2~-[(4-methylcyclohexyl)carbonyl]isoleucinamide
CID 16187988

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The IUPAC name of (2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide (CID 70960129) is (2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The canonical SMILES for (2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide is CC[C@H](C)C1C(=O)N([C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N2CCNCC2)CC(=O)N1C.
What is the InChIKey of (2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
The InChIKey is GSYXVSMQYGUDEL-AMWOSJAMSA-N. The full InChI is InChI=1S/C30H56N6O4/c1-4-24(2)28-30(40)36(23-27(38)34(28)3)25(15-12-13-17-31)29(39)33-18-14-10-8-6-5-7-9-11-16-26(37)35-21-19-32-20-22-35/h24-25,28,32H,4-23,31H2,1-3H3,(H,33,39)/t24-,25-,28?/m0/s1.
What are the key properties of (2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide?
(2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide has a molecular weight of 564.82 g/mol, XLogP of 2.26, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)hexanamide is sourced from PubChem (CID 70960129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).