[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate

C22H35N5O5 — CID 142369611

IUPAC[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate
SMILESCC(C)C(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)CCCCNC(N)=O)cc1
InChIInChI=1S/C22H35N5O5/c1-16(2)20(29)26(3)13-14-27(4)22(31)32-15-17-8-10-18(11-9-17)25-19(28)7-5-6-12-24-21(23)30/h8-11,16H,5-7,12-15H2,1-4H3,(H,25,28)(H3,23,24,30)
InChIKeyHABLCCFTEJEXLJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.15
Rot. Bonds12

About [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate

[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate (PubChem CID 142369611) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate.

Molecular Properties

Compound Name[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate
PubChem CID142369611
Molecular FormulaC22H35N5O5
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Name[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate
SMILESCC(C)C(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)CCCCNC(N)=O)cc1
InChIInChI=1S/C22H35N5O5/c1-16(2)20(29)26(3)13-14-27(4)22(31)32-15-17-8-10-18(11-9-17)25-19(28)7-5-6-12-24-21(23)30/h8-11,16H,5-7,12-15H2,1-4H3,(H,25,28)(H3,23,24,30)
InChIKeyHABLCCFTEJEXLJ-UHFFFAOYSA-N
XLogP2.15
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate
CID 167147307
5-(carbamoylamino)-N-(4-propan-2-ylphenyl)pentanamide
CID 35019095
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
5-(carbamoylamino)-N-(4-iodophenyl)pentanamide
CID 29404469
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
CID 163368952
5-(carbamoylamino)-N-(4-phenylmethoxyphenyl)pentanamide
CID 9034708
ethane;1-methoxy-3-methylbutane;[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate;propylurea
CID 144981494
[4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 118018718
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide
CID 170595677
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate
CID 158246894
[4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
CID 130456380
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
CID 149109340

Frequently Asked Questions

What is the IUPAC name of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate?
The IUPAC name of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate (CID 142369611) is [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate.
What is the SMILES notation for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate?
The canonical SMILES for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate is CC(C)C(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)CCCCNC(N)=O)cc1.
What is the InChIKey of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate?
The InChIKey is HABLCCFTEJEXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O5/c1-16(2)20(29)26(3)13-14-27(4)22(31)32-15-17-8-10-18(11-9-17)25-19(28)7-5-6-12-24-21(23)30/h8-11,16H,5-7,12-15H2,1-4H3,(H,25,28)(H3,23,24,30).
What are the key properties of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate?
[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 2.15, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate is sourced from PubChem (CID 142369611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).