methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate

C20H35N3O4 — CID 134915277

IUPACmethyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate
SMILESCCNC(=O)C(CC(=O)OC)N(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H35N3O4/c1-3-21-19(25)17(14-18(24)27-2)23(16-12-8-5-9-13-16)20(26)22-15-10-6-4-7-11-15/h15-17H,3-14H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyWKMOXBKHAKVEBU-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.73
Rot. Bonds7

About methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate

methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate (PubChem CID 134915277) has the molecular formula C20H35N3O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate
PubChem CID134915277
Molecular FormulaC20H35N3O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Namemethyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate
SMILESCCNC(=O)C(CC(=O)OC)N(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H35N3O4/c1-3-21-19(25)17(14-18(24)27-2)23(16-12-8-5-9-13-16)20(26)22-15-10-6-4-7-11-15/h15-17H,3-14H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyWKMOXBKHAKVEBU-UHFFFAOYSA-N
XLogP2.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate?
The IUPAC name of methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate (CID 134915277) is methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate?
The canonical SMILES for methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate is CCNC(=O)C(CC(=O)OC)N(C(=O)NC1CCCCC1)C1CCCCC1.
What is the InChIKey of methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate?
The InChIKey is WKMOXBKHAKVEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-3-21-19(25)17(14-18(24)27-2)23(16-12-8-5-9-13-16)20(26)22-15-10-6-4-7-11-15/h15-17H,3-14H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate?
methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate has a molecular weight of 381.52 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclohexyl(cyclohexylcarbamoyl)amino]-4-(ethylamino)-4-oxobutanoate is sourced from PubChem (CID 134915277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).