[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate

C23H36N6O6 — CID 126713811

IUPAC[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(C)=O)C(C)C)cc1
InChIInChI=1S/C23H36N6O6/c1-5-25-23(34)35-13-16-8-10-17(11-9-16)28-20(31)18(7-6-12-26-22(24)33)29-21(32)19(14(2)3)27-15(4)30/h8-11,14,18-19H,5-7,12-13H2,1-4H3,(H,25,34)(H,27,30)(H,28,31)(H,29,32)(H3,24,26,33)
InChIKeyRNSJDIIFBAQMKR-UHFFFAOYSA-N
MW492.58 g/mol
LogP0.97
Rot. Bonds13

About [4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate

[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate (PubChem CID 126713811) has the molecular formula C23H36N6O6 and a molecular weight of 492.58 g/mol. Its IUPAC name is [4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
PubChem CID126713811
Molecular FormulaC23H36N6O6
Molecular Weight492.58 g/mol
Exact Mass492.27
IUPAC Name[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(C)=O)C(C)C)cc1
InChIInChI=1S/C23H36N6O6/c1-5-25-23(34)35-13-16-8-10-17(11-9-16)28-20(31)18(7-6-12-26-22(24)33)29-21(32)19(14(2)3)27-15(4)30/h8-11,14,18-19H,5-7,12-13H2,1-4H3,(H,25,34)(H,27,30)(H,28,31)(H,29,32)(H3,24,26,33)
InChIKeyRNSJDIIFBAQMKR-UHFFFAOYSA-N
XLogP0.97
TPSA180.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 50.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(methylamino)ethyl]carbamate
CID 126701216
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126540205
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl methylsulfanylformate
CID 170203087
[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126714030
ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 144842630
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
CID 174022503
CID 174022503
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
CID 178034027
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate?
The IUPAC name of [4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate (CID 126713811) is [4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate.
What is the SMILES notation for [4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate?
The canonical SMILES for [4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate is CCNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(C)=O)C(C)C)cc1.
What is the InChIKey of [4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate?
The InChIKey is RNSJDIIFBAQMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O6/c1-5-25-23(34)35-13-16-8-10-17(11-9-16)28-20(31)18(7-6-12-26-22(24)33)29-21(32)19(14(2)3)27-15(4)30/h8-11,14,18-19H,5-7,12-13H2,1-4H3,(H,25,34)(H,27,30)(H,28,31)(H,29,32)(H3,24,26,33).
What are the key properties of [4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate?
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate has a molecular weight of 492.58 g/mol, XLogP of 0.97, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate is sourced from PubChem (CID 126713811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).