[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate

C25H40N4O5 — CID 139542635

IUPAC[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
SMILESCCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)C(C)C(C)C)cc1)C(C)C
InChIInChI=1S/C25H40N4O5/c1-8-9-21(30)28-23(17(4)5)24(32)26-14-22(31)27-20-12-10-19(11-13-20)15-34-25(33)29(7)18(6)16(2)3/h10-13,16-18,23H,8-9,14-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,30)
InChIKeyMAKPLGXDWLYXKY-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.30
Rot. Bonds12

About [4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate

[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate (PubChem CID 139542635) has the molecular formula C25H40N4O5 and a molecular weight of 476.62 g/mol. Its IUPAC name is [4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate.

Molecular Properties

Compound Name[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
PubChem CID139542635
Molecular FormulaC25H40N4O5
Molecular Weight476.62 g/mol
Exact Mass476.30
IUPAC Name[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
SMILESCCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)C(C)C(C)C)cc1)C(C)C
InChIInChI=1S/C25H40N4O5/c1-8-9-21(30)28-23(17(4)5)24(32)26-14-22(31)27-20-12-10-19(11-13-20)15-34-25(33)29(7)18(6)16(2)3/h10-13,16-18,23H,8-9,14-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,30)
InChIKeyMAKPLGXDWLYXKY-UHFFFAOYSA-N
XLogP3.30
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]carbamate
CID 138527297
CID 177226802
CID 177226802
[4-(4-methylpentanoylamino)phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 143795462
[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 178169109
[4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
CID 123229793
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-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate
CID 166700927
[4-[[2-[[2-[[2-[3-(2,14-dioxo-5,11-dithia-1,15,17-triazatricyclo[13.3.1.16,10]icosan-17-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 166988079
[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804759
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate
CID 170115017

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate?
The IUPAC name of [4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate (CID 139542635) is [4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate.
What is the SMILES notation for [4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate?
The canonical SMILES for [4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate is CCCC(=O)NC(C(=O)NCC(=O)Nc1ccc(COC(=O)N(C)C(C)C(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate?
The InChIKey is MAKPLGXDWLYXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O5/c1-8-9-21(30)28-23(17(4)5)24(32)26-14-22(31)27-20-12-10-19(11-13-20)15-34-25(33)29(7)18(6)16(2)3/h10-13,16-18,23H,8-9,14-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,30).
What are the key properties of [4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate?
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate has a molecular weight of 476.62 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate is sourced from PubChem (CID 139542635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).