N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide

C23H39N5O6 — CID 76625187

IUPACN-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
SMILESCC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C
InChIInChI=1S/C23H39N5O6/c1-14(2)20(21(32)26-17(16(4)29)9-8-11-25-23(24)34)27-18(30)10-6-5-7-12-28-19(31)13-15(3)22(28)33/h14-15,17,20H,5-13H2,1-4H3,(H,26,32)(H,27,30)(H3,24,25,34)
InChIKeyBSKBWFOOAVELJL-UHFFFAOYSA-N
MW481.59 g/mol
LogP0.60
Rot. Bonds15

About N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide

N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide (PubChem CID 76625187) has the molecular formula C23H39N5O6 and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

Molecular Properties

Compound NameN-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
PubChem CID76625187
Molecular FormulaC23H39N5O6
Molecular Weight481.59 g/mol
Exact Mass481.29
IUPAC NameN-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
SMILESCC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C
InChIInChI=1S/C23H39N5O6/c1-14(2)20(21(32)26-17(16(4)29)9-8-11-25-23(24)34)27-18(30)10-6-5-7-12-28-19(31)13-15(3)22(28)33/h14-15,17,20H,5-13H2,1-4H3,(H,26,32)(H,27,30)(H3,24,25,34)
InChIKeyBSKBWFOOAVELJL-UHFFFAOYSA-N
XLogP0.60
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 50.60
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)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide
CID 59184901
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]butanoyl]amino]-N-[2-oxo-2-(3-oxobutylamino)ethyl]pentanamide
CID 178093760
N-[1-[[5-(carbamoylamino)-1-oxo-1-[4-(3-oxobutyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 176943820
N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 134443436
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332
CID 174007750
CID 174007750
N-[(3S,6R)-9-(carbamoylamino)-6-(2-deuterioacetyl)-2-methyl-4-oxononan-3-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 160543460
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 130266917
6-amino-N-[1-[[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxo-3-propylpyrrolidin-1-yl)hexanoylamino]hexanamide
CID 168924950
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 177216836
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 156842064

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The IUPAC name of N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide (CID 76625187) is N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide.
What is the SMILES notation for N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The canonical SMILES for N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide is CC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN1C(=O)CC(C)C1=O)C(C)C.
What is the InChIKey of N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
The InChIKey is BSKBWFOOAVELJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O6/c1-14(2)20(21(32)26-17(16(4)29)9-8-11-25-23(24)34)27-18(30)10-6-5-7-12-28-19(31)13-15(3)22(28)33/h14-15,17,20H,5-13H2,1-4H3,(H,26,32)(H,27,30)(H3,24,25,34).
What are the key properties of N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?
N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide has a molecular weight of 481.59 g/mol, XLogP of 0.60, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 76625187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).