acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

C31H41N7O4 — CID 168910410

IUPACacetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
SMILESC#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OCC2CCCN2C)cc(/C(N)=C/C=N/Cc2ncco2)n1
InChIInChI=1S/C29H39N7O4.C2H2/c1-3-7-21(28(38)20-9-4-5-10-24(20)37)27(31)29-34-23(22(30)11-12-32-17-26-33-13-15-39-26)16-25(35-29)40-18-19-8-6-14-36(19)2;1-2/h11-13,15-16,19-20H,3-10,14,17-18,30-31H2,1-2H3;1-2H/b22-11-,27-21-,32-12+;/t19?,20-;/m0./s1
InChIKeyYASCPNLYFJKQFS-ZRQGQWCWSA-N
MW575.71 g/mol
LogP3.56
Rot. Bonds12

About acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (PubChem CID 168910410) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.

Molecular Properties

Compound Nameacetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
PubChem CID168910410
Molecular FormulaC31H41N7O4
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC Nameacetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
SMILESC#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OCC2CCCN2C)cc(/C(N)=C/C=N/Cc2ncco2)n1
InChIInChI=1S/C29H39N7O4.C2H2/c1-3-7-21(28(38)20-9-4-5-10-24(20)37)27(31)29-34-23(22(30)11-12-32-17-26-33-13-15-39-26)16-25(35-29)40-18-19-8-6-14-36(19)2;1-2/h11-13,15-16,19-20H,3-10,14,17-18,30-31H2,1-2H3;1-2H/b22-11-,27-21-,32-12+;/t19?,20-;/m0./s1
InChIKeyYASCPNLYFJKQFS-ZRQGQWCWSA-N
XLogP3.56
TPSA162.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The IUPAC name of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (CID 168910410) is acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.
What is the SMILES notation for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The canonical SMILES for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is C#C.CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OCC2CCCN2C)cc(/C(N)=C/C=N/Cc2ncco2)n1.
What is the InChIKey of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The InChIKey is YASCPNLYFJKQFS-ZRQGQWCWSA-N. The full InChI is InChI=1S/C29H39N7O4.C2H2/c1-3-7-21(28(38)20-9-4-5-10-24(20)37)27(31)29-34-23(22(30)11-12-32-17-26-33-13-15-39-26)16-25(35-29)40-18-19-8-6-14-36(19)2;1-2/h11-13,15-16,19-20H,3-10,14,17-18,30-31H2,1-2H3;1-2H/b22-11-,27-21-,32-12+;/t19?,20-;/m0./s1.
What are the key properties of acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one has a molecular weight of 575.71 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S)-2-[(2Z)-2-[amino-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-enyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is sourced from PubChem (CID 168910410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).