methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate

C27H33N3O5 — CID 54116883

IUPACmethyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate
SMILESCOC(=O)CC=C(c1ccc(C(=O)NC(CO)C(=O)NCC2CCCCC2)cc1)c1cccnc1
InChIInChI=1S/C27H33N3O5/c1-35-25(32)14-13-23(22-8-5-15-28-17-22)20-9-11-21(12-10-20)26(33)30-24(18-31)27(34)29-16-19-6-3-2-4-7-19/h5,8-13,15,17,19,24,31H,2-4,6-7,14,16,18H2,1H3,(H,29,34)(H,30,33)
InChIKeyNKYDDMBUHSKYEU-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.86
Rot. Bonds10

About methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate

methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate (PubChem CID 54116883) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate.

Molecular Properties

Compound Namemethyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate
PubChem CID54116883
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Namemethyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate
SMILESCOC(=O)CC=C(c1ccc(C(=O)NC(CO)C(=O)NCC2CCCCC2)cc1)c1cccnc1
InChIInChI=1S/C27H33N3O5/c1-35-25(32)14-13-23(22-8-5-15-28-17-22)20-9-11-21(12-10-20)26(33)30-24(18-31)27(34)29-16-19-6-3-2-4-7-19/h5,8-13,15,17,19,24,31H,2-4,6-7,14,16,18H2,1H3,(H,29,34)(H,30,33)
InChIKeyNKYDDMBUHSKYEU-UHFFFAOYSA-N
XLogP2.86
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate?
The IUPAC name of methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate (CID 54116883) is methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate.
What is the SMILES notation for methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate?
The canonical SMILES for methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate is COC(=O)CC=C(c1ccc(C(=O)NC(CO)C(=O)NCC2CCCCC2)cc1)c1cccnc1.
What is the InChIKey of methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate?
The InChIKey is NKYDDMBUHSKYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-35-25(32)14-13-23(22-8-5-15-28-17-22)20-9-11-21(12-10-20)26(33)30-24(18-31)27(34)29-16-19-6-3-2-4-7-19/h5,8-13,15,17,19,24,31H,2-4,6-7,14,16,18H2,1H3,(H,29,34)(H,30,33).
What are the key properties of methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate?
methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate has a molecular weight of 479.58 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[1-(cyclohexylmethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]-4-pyridin-3-ylbut-3-enoate is sourced from PubChem (CID 54116883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).