(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane

C28H44N6O3 — CID 168910919

IUPAC(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
SMILESCC.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(/C(N)=C/C=N/C)n1
InChIInChI=1S/C26H38N6O3.C2H6/c1-4-8-19(25(34)18-10-5-6-11-22(18)33)24(28)26-30-21(20(27)12-13-29-2)15-23(31-26)35-16-17-9-7-14-32(17)3;1-2/h12-13,15,17-18H,4-11,14,16,27-28H2,1-3H3;1-2H3/b20-12-,24-19-,29-13+;/t17-,18-;/m0./s1
InChIKeyXNORSAMYXJOFGQ-LQLJEKAMSA-N
MW512.70 g/mol
LogP3.77
Rot. Bonds10

About (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane

(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (PubChem CID 168910919) has the molecular formula C28H44N6O3 and a molecular weight of 512.70 g/mol. Its IUPAC name is (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane.

Molecular Properties

Compound Name(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
PubChem CID168910919
Molecular FormulaC28H44N6O3
Molecular Weight512.70 g/mol
Exact Mass512.35
IUPAC Name(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane
SMILESCC.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(/C(N)=C/C=N/C)n1
InChIInChI=1S/C26H38N6O3.C2H6/c1-4-8-19(25(34)18-10-5-6-11-22(18)33)24(28)26-30-21(20(27)12-13-29-2)15-23(31-26)35-16-17-9-7-14-32(17)3;1-2/h12-13,15,17-18H,4-11,14,16,27-28H2,1-3H3;1-2H3/b20-12-,24-19-,29-13+;/t17-,18-;/m0./s1
InChIKeyXNORSAMYXJOFGQ-LQLJEKAMSA-N
XLogP3.77
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
The IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane (CID 168910919) is (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane.
What is the SMILES notation for (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
The canonical SMILES for (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane is CC.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OC[C@@H]2CCCN2C)cc(/C(N)=C/C=N/C)n1.
What is the InChIKey of (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
The InChIKey is XNORSAMYXJOFGQ-LQLJEKAMSA-N. The full InChI is InChI=1S/C26H38N6O3.C2H6/c1-4-8-19(25(34)18-10-5-6-11-22(18)33)24(28)26-30-21(20(27)12-13-29-2)15-23(31-26)35-16-17-9-7-14-32(17)3;1-2/h12-13,15,17-18H,4-11,14,16,27-28H2,1-3H3;1-2H3/b20-12-,24-19-,29-13+;/t17-,18-;/m0./s1.
What are the key properties of (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane?
(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane has a molecular weight of 512.70 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one;ethane is sourced from PubChem (CID 168910919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).