methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

C20H30N4O3 — CID 59242222

IUPACmethyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCC[C@@H](Nc1cnc(/C=C/C(=O)OC)cn1)C(=O)N[C@@H](C)C1CCCCC1
InChIInChI=1S/C20H30N4O3/c1-4-17(20(26)23-14(2)15-8-6-5-7-9-15)24-18-13-21-16(12-22-18)10-11-19(25)27-3/h10-15,17H,4-9H2,1-3H3,(H,22,24)(H,23,26)/b11-10+/t14-,17+/m0/s1
InChIKeyDVXPSFVWBRBUCG-AHBXJISOSA-N
MW374.49 g/mol
LogP2.94
Rot. Bonds8

About methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242222) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242222
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Namemethyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCC[C@@H](Nc1cnc(/C=C/C(=O)OC)cn1)C(=O)N[C@@H](C)C1CCCCC1
InChIInChI=1S/C20H30N4O3/c1-4-17(20(26)23-14(2)15-8-6-5-7-9-15)24-18-13-21-16(12-22-18)10-11-19(25)27-3/h10-15,17H,4-9H2,1-3H3,(H,22,24)(H,23,26)/b11-10+/t14-,17+/m0/s1
InChIKeyDVXPSFVWBRBUCG-AHBXJISOSA-N
XLogP2.94
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 59242222) is methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is CC[C@@H](Nc1cnc(/C=C/C(=O)OC)cn1)C(=O)N[C@@H](C)C1CCCCC1.
What is the InChIKey of methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is DVXPSFVWBRBUCG-AHBXJISOSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-4-17(20(26)23-14(2)15-8-6-5-7-9-15)24-18-13-21-16(12-22-18)10-11-19(25)27-3/h10-15,17H,4-9H2,1-3H3,(H,22,24)(H,23,26)/b11-10+/t14-,17+/m0/s1.
What are the key properties of methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 374.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxobutan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).