2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide

C20H36N4O4 — CID 58731089

IUPAC2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide
SMILESCCC(CC(NC(=O)CCCC(C)C(N)=O)C(=O)NC(C)C)N1CCCC1=O
InChIInChI=1S/C20H36N4O4/c1-5-15(24-11-7-10-18(24)26)12-16(20(28)22-13(2)3)23-17(25)9-6-8-14(4)19(21)27/h13-16H,5-12H2,1-4H3,(H2,21,27)(H,22,28)(H,23,25)
InChIKeyUXFGMHGILOTWOX-UHFFFAOYSA-N
MW396.53 g/mol
LogP1.08
Rot. Bonds12

About 2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide

2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide (PubChem CID 58731089) has the molecular formula C20H36N4O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide.

Molecular Properties

Compound Name2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide
PubChem CID58731089
Molecular FormulaC20H36N4O4
Molecular Weight396.53 g/mol
Exact Mass396.27
IUPAC Name2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide
SMILESCCC(CC(NC(=O)CCCC(C)C(N)=O)C(=O)NC(C)C)N1CCCC1=O
InChIInChI=1S/C20H36N4O4/c1-5-15(24-11-7-10-18(24)26)12-16(20(28)22-13(2)3)23-17(25)9-6-8-14(4)19(21)27/h13-16H,5-12H2,1-4H3,(H2,21,27)(H,22,28)(H,23,25)
InChIKeyUXFGMHGILOTWOX-UHFFFAOYSA-N
XLogP1.08
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide?
The IUPAC name of 2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide (CID 58731089) is 2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide.
What is the SMILES notation for 2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide?
The canonical SMILES for 2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide is CCC(CC(NC(=O)CCCC(C)C(N)=O)C(=O)NC(C)C)N1CCCC1=O.
What is the InChIKey of 2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide?
The InChIKey is UXFGMHGILOTWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4/c1-5-15(24-11-7-10-18(24)26)12-16(20(28)22-13(2)3)23-17(25)9-6-8-14(4)19(21)27/h13-16H,5-12H2,1-4H3,(H2,21,27)(H,22,28)(H,23,25).
What are the key properties of 2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide?
2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide has a molecular weight of 396.53 g/mol, XLogP of 1.08, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[1-oxo-4-(2-oxopyrrolidin-1-yl)-1-(propan-2-ylamino)hexan-2-yl]hexanediamide is sourced from PubChem (CID 58731089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).