N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide

C20H31N5O6 — CID 142599415

IUPACN-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)C(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C20H31N5O6/c1-11(2)17(24-14(26)10-25-15(27)7-8-16(25)28)19(30)23-13(18(29)12(3)4)6-5-9-22-20(21)31/h7-8,11-13,17H,5-6,9-10H2,1-4H3,(H,23,30)(H,24,26)(H3,21,22,31)
InChIKeyIZKLZSYPDRREPK-UHFFFAOYSA-N
MW437.50 g/mol
LogP-0.79
Rot. Bonds12

About N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide

N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide (PubChem CID 142599415) has the molecular formula C20H31N5O6 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
PubChem CID142599415
Molecular FormulaC20H31N5O6
Molecular Weight437.50 g/mol
Exact Mass437.23
IUPAC NameN-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)C(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C20H31N5O6/c1-11(2)17(24-14(26)10-25-15(27)7-8-16(25)28)19(30)23-13(18(29)12(3)4)6-5-9-22-20(21)31/h7-8,11-13,17H,5-6,9-10H2,1-4H3,(H,23,30)(H,24,26)(H3,21,22,31)
InChIKeyIZKLZSYPDRREPK-UHFFFAOYSA-N
XLogP-0.79
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 129177854
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid
CID 69466849
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 142800854
4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146181329
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 138650332
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
CID 142572271
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetamide
CID 154936809
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 121390395
2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 155586146
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 164901946
(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153

Frequently Asked Questions

What is the IUPAC name of N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The IUPAC name of N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide (CID 142599415) is N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The canonical SMILES for N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide is CC(C)C(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
The InChIKey is IZKLZSYPDRREPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O6/c1-11(2)17(24-14(26)10-25-15(27)7-8-16(25)28)19(30)23-13(18(29)12(3)4)6-5-9-22-20(21)31/h7-8,11-13,17H,5-6,9-10H2,1-4H3,(H,23,30)(H,24,26)(H3,21,22,31).
What are the key properties of N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide?
N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide has a molecular weight of 437.50 g/mol, XLogP of -0.79, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 142599415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).