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

C32H48N6O7 — CID 176943820

IUPACN-[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
SMILESCC(=O)CCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1
InChIInChI=1S/C32H48N6O7/c1-20(2)28(37-26(40)10-6-5-7-18-38-27(41)19-21(3)31(38)44)30(43)36-25(9-8-17-34-32(33)45)29(42)35-24-15-13-23(14-16-24)12-11-22(4)39/h13-16,20-21,25,28H,5-12,17-19H2,1-4H3,(H,35,42)(H,36,43)(H,37,40)(H3,33,34,45)
InChIKeyQMWRCBBICZVGJZ-UHFFFAOYSA-N
MW628.77 g/mol
LogP2.18
Rot. Bonds19

About 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

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 (PubChem CID 176943820) has the molecular formula C32H48N6O7 and a molecular weight of 628.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID176943820
Molecular FormulaC32H48N6O7
Molecular Weight628.77 g/mol
Exact Mass628.36
IUPAC NameN-[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
SMILESCC(=O)CCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1
InChIInChI=1S/C32H48N6O7/c1-20(2)28(37-26(40)10-6-5-7-18-38-27(41)19-21(3)31(38)44)30(43)36-25(9-8-17-34-32(33)45)29(42)35-24-15-13-23(14-16-24)12-11-22(4)39/h13-16,20-21,25,28H,5-12,17-19H2,1-4H3,(H,35,42)(H,36,43)(H,37,40)(H3,33,34,45)
InChIKeyQMWRCBBICZVGJZ-UHFFFAOYSA-N
XLogP2.18
TPSA196.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.77
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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-[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
[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
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726
(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
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 130292942
N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166671241
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
5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 171745070
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is QMWRCBBICZVGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O7/c1-20(2)28(37-26(40)10-6-5-7-18-38-27(41)19-21(3)31(38)44)30(43)36-25(9-8-17-34-32(33)45)29(42)35-24-15-13-23(14-16-24)12-11-22(4)39/h13-16,20-21,25,28H,5-12,17-19H2,1-4H3,(H,35,42)(H,36,43)(H,37,40)(H3,33,34,45).
What are the key properties of 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?
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 has a molecular weight of 628.77 g/mol, XLogP of 2.18, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176943820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).