6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide

C19H30N4O5 — CID 122491036

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
SMILESCNC(=O)[C@H](C)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C19H30N4O5/c1-12(2)17(19(28)21-13(3)18(27)20-4)22-14(24)8-6-5-7-11-23-15(25)9-10-16(23)26/h9-10,12-13,17H,5-8,11H2,1-4H3,(H,20,27)(H,21,28)(H,22,24)/t13-,17?/m0/s1
InChIKeyUZEVQCJYXFEYPQ-CWQZNGJJSA-N
MW394.47 g/mol
LogP-0.14
Rot. Bonds11

About 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide (PubChem CID 122491036) has the molecular formula C19H30N4O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
PubChem CID122491036
Molecular FormulaC19H30N4O5
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
SMILESCNC(=O)[C@H](C)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C19H30N4O5/c1-12(2)17(19(28)21-13(3)18(27)20-4)22-14(24)8-6-5-7-11-23-15(25)9-10-16(23)26/h9-10,12-13,17H,5-8,11H2,1-4H3,(H,20,27)(H,21,28)(H,22,24)/t13-,17?/m0/s1
InChIKeyUZEVQCJYXFEYPQ-CWQZNGJJSA-N
XLogP-0.14
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide with MolForge

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Related Compounds

Sclerotiotide A
CID 46849843
Sclerotiotide B
CID 46849844
Jbir-15
CID 46906560
Sclerotiotide C
CID 46849845
Aspochracin
CID 92448043
(S)-2-((S)-2-Acetamidopropanamido)-N-((S)-1-(methylamino)-1-oxopropan-2-yl)-6-(3-methylbut-2-enamido)hexanamide
CID 52947718
Sclerotiotide D
CID 46849846
Sclerotiotide E
CID 46850005
NCGC00385036-01_C22H34N4O4_N-Methyl-N-[(2E,4E,6E)-2,4,6-octatrienoyl]valylalanylprolinamide
CID 51136279
(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione
CID 162649428
N-(5,6-Diamino-6-oxohexyl)-2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide, (S)-
CID 57832067
(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide
CID 176337174

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide (CID 122491036) is 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide is CNC(=O)[C@H](C)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
The InChIKey is UZEVQCJYXFEYPQ-CWQZNGJJSA-N. The full InChI is InChI=1S/C19H30N4O5/c1-12(2)17(19(28)21-13(3)18(27)20-4)22-14(24)8-6-5-7-11-23-15(25)9-10-16(23)26/h9-10,12-13,17H,5-8,11H2,1-4H3,(H,20,27)(H,21,28)(H,22,24)/t13-,17?/m0/s1.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide has a molecular weight of 394.47 g/mol, XLogP of -0.14, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 122491036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).